(3S)-6-hydroxy-3-(hydroxymethyl)-3-methyl-12H-pyrano[2,3-c]acridin-7-one
PubChem CID: 162884584
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| Topological Polar Surface Area | 78.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-6-hydroxy-3-(hydroxymethyl)-3-methyl-12H-pyrano[2,3-c]acridin-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C18H15NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRCVUWHYXXAJML-SFHVURJKSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.107 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.029 |
| Compound Name | (3S)-6-hydroxy-3-(hydroxymethyl)-3-methyl-12H-pyrano[2,3-c]acridin-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 309.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 309.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 309.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.832324982608696 |
| Inchi | InChI=1S/C18H15NO4/c1-18(9-20)7-6-11-14(23-18)8-13(21)15-16(11)19-12-5-3-2-4-10(12)17(15)22/h2-8,20-21H,9H2,1H3,(H,19,22)/t18-/m0/s1 |
| Smiles | C[C@]1(C=CC2=C(O1)C=C(C3=C2NC4=CC=CC=C4C3=O)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycosmis Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients