5-Methoxy-2-methylnaphthalene-1,4-dione
PubChem CID: 185478
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| Compound Synonyms | 5-methoxy-2-methylnaphthalene-1,4-dione, 22266-99-5, 5-methoxy-2-methylnaphthoquinone, 5-methoxy-2-methyl-1,4-naphthoquinone, 1,4-Naphthalenedione,5-methoxy-2-methyl-, MLS000702735, Naphthalene-1,4-dione, 5-methoxy-2-methyl-, SMR000229972, starbld0002221, cid_185478, SCHEMBL9627716, CHEMBL1531003, BDBM33147, DTXSID20176812, HMS2544K16, NCGC00247245-01, 5-methoxy-2-methyl-naphthalene-1,4-dione, DB-100382, AP-782/21243033 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 330.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02545, P42858, P10636, P51450, P00352, Q962Y6, Q194T2, O97447, O75030, P87108, P32897, Q96QE3, O14727, P11473, O95149, Q9UNA4, Q9Y253, P84022, n.a., Q8IUX4, O75496, Q99700, P43220, Q77YF9, P01215, Q9NUW8, O75874, O94782, Q03431, Q9NR56 |
| Iupac Name | 5-methoxy-2-methylnaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT483, NPT1197, NPT51, NPT94, NPT1282, NPT4674 |
| Xlogp | 1.8 |
| Molecular Formula | C12H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ITNOIFSYUBMQKB-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.434 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.782 |
| Compound Name | 5-Methoxy-2-methylnaphthalene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 202.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 202.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4513958 |
| Inchi | InChI=1S/C12H10O3/c1-7-6-9(13)11-8(12(7)14)4-3-5-10(11)15-2/h3-6H,1-2H3 |
| Smiles | CC1=CC(=O)C2=C(C1=O)C=CC=C2OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Triphyophyllum Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all