8-(2,5-Dimethylanilino)naphtho-1,2-quinone
PubChem CID: 624013
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| Compound Synonyms | 8-(2,5-DIMETHYLANILINO)NAPHTHO-1,2-QUINONE, SCHEMBL16296934, AYUZCCIJHYEPCB-UHFFFAOYSA-N |
|---|---|
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(2,5-dimethylanilino)naphthalene-1,2-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C18H15NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYUZCCIJHYEPCB-UHFFFAOYSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -6.502 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.639 |
| Compound Name | 8-(2,5-Dimethylanilino)naphtho-1,2-quinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 277.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 277.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 277.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.219059742857143 |
| Inchi | InChI=1S/C18H15NO2/c1-11-6-7-12(2)15(10-11)19-14-5-3-4-13-8-9-16(20)18(21)17(13)14/h3-10,19H,1-2H3 |
| Smiles | CC1=CC(=C(C=C1)C)NC2=CC=CC3=C2C(=O)C(=O)C=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients