Acrophylline
PubChem CID: 87840
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| Compound Synonyms | Acrophylline, 18904-40-0, 7-methoxy-9-(3-methylbut-2-enyl)furo[2,3-b]quinolin-4-one, CHEBI:2438, 7-methoxy-9-(3-methylbut-2-enyl)furo[2,3-b]quinolin-4(9H)-one, Furo[2,3-b]quinolin-4(9H)-one, 7-methoxy-9-(3-methyl-2-butenyl)-, Furo(2,3-b)quinolin-4(9H)-one, 7-methoxy-9-(3-methyl-2-butenyl)-, 7-Methoxy-9-(3-methyl-2-butenyl)furo(2,3-b)quinolin-4(9H)-one, CHEMBL447116, DTXSID60172292, GARIOWCJZYSSOE-UHFFFAOYSA-N, NSC121139, NSC 121139, NSC-121139, NCI60_000495, DS-001651, Furo[2, 7-methoxy-9-(3-methyl-2-butenyl)-, Q27105667, 7-Methoxy-9-(3-methyl-2-butenyl)furo[2,3-b]quinolin-4(9H)-one #, Furo[2,3-b]quinolin-4(9h)-one,7-methoxy-9-(3-methyl-2-buten-1-yl)- |
|---|---|
| Topological Polar Surface Area | 42.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 430.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methoxy-9-(3-methylbut-2-enyl)furo[2,3-b]quinolin-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C17H17NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GARIOWCJZYSSOE-UHFFFAOYSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -4.559 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.231 |
| Compound Name | Acrophylline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 283.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 283.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 283.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0823226380952375 |
| Inchi | InChI=1S/C17H17NO3/c1-11(2)6-8-18-15-10-12(20-3)4-5-13(15)16(19)14-7-9-21-17(14)18/h4-7,9-10H,8H2,1-3H3 |
| Smiles | CC(=CCN1C2=C(C=CC(=C2)OC)C(=O)C3=C1OC=C3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysosplenium Tosaense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all