1,7-Dimethylnaphthalene
PubChem CID: 11326
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1,7-DIMETHYLNAPHTHALENE, 575-37-1, Naphthalene, 1,7-dimethyl-, 1,7-DMN, UNII-TRF323Y1QW, TRF323Y1QW, CHEBI:48612, EINECS 209-382-5, NSC 60773, NSC-60773, 1,7-Dimethyl-Naphthalene, Naphthalene, 3,5-dimethyl, CHEMBL373024, DTXSID7073197, 1,?7-?Dimethylnaphthalene, NSC60773, Naphthalene, 1,7 dimethyl, 1,7-Dimethylnaphthalene, 99%, DTXCID2042224, NAPHTHALENE, 1,7-METHYL-, Naphthalene, 1,7-dimethyl-(8CI), BDBM50159248, MFCD00060884, AKOS015913485, FD159107, Naphthalene, 1,7-dimethyl-(8CI)(9CI), NS00033744, Q27121289, 209-382-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Phenanthrenes |
| Deep Smiles | Ccccccc6)cC)ccc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 150.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05177, P11509, P20852 |
| Iupac Name | 1,7-dimethylnaphthalene |
| Prediction Hob | 1.0 |
| Class | Naphthalenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT208, NPT240 |
| Xlogp | 4.4 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H12 |
| Scaffold Graph Node Bond Level | c1ccc2ccccc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPUWFVKLHHEKGV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.957 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.848 |
| Synonyms | 1,7-DMN, 1,7-dimethylnaphthalene |
| Esol Class | Moderately soluble |
| Compound Name | 1,7-Dimethylnaphthalene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 156.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.094 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 156.22 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.2224802666666665 |
| Inchi | InChI=1S/C12H12/c1-9-6-7-11-5-3-4-10(2)12(11)8-9/h3-8H,1-2H3 |
| Smiles | CC1=CC2=C(C=CC=C2C=C1)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Naphthalenes |
| Np Classifier Superclass | Phenanthrenoids |
- 1. Outgoing r'ship
FOUND_INto/from Combretum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ephedra Major (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700344