Compound Information | SONAR Target prediction |
Name: | ISOBERGAPTENE |
Unique Identifier: | SPE00300032 |
MolClass: | Checkout models in ver1.5 and ver1.0 |
Molecular Formula: | |
Molecular Weight: | 208.126 g/mol |
X log p: | 11.189 (online calculus) |
Lipinksi Failures | 1 |
TPSA | 44.76 |
Hydrogen Bond Donor Count: | 0 |
Hydrogen Bond Acceptors Count: | 4 |
Rotatable Bond Count: | 1 |
Canonical Smiles: | COc1cc2occc2c2OC(=O)C=Cc12 |
Class: | coumarin |
Source: | Heracleum and other Umbelliferaceae; mp 223-224 C |
Reference: | Ber 70: 1253 (1937) |