Metabolite 7-Hydroxy-R-acenocoumarol

Name
7-Hydroxy-R-acenocoumarol
HMDB ID
Not Available
Description
Not Available
Structure
Thumb
CAS number
Not Available
Weight
Average: 369.3249
Monoisotopic: 369.084851839
Chemical Formula
C19H15NO7
InChI Key
JTCREUDLEYTCAB-UHFFFAOYSA-N
InChI
InChI=1S/C19H15NO7/c1-10(21)8-15(11-2-4-12(5-3-11)20(25)26)17-18(23)14-7-6-13(22)9-16(14)27-19(17)24/h2-7,9,15,22-23H,8H2,1H3
IUPAC Name
4,7-dihydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one
SMILES
CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=C(O)C=C2OC1=O
Reactions
Predicted Properties
PropertyValueSource
Water Solubility0.0227 mg/mLALOGPS
logP2.76ALOGPS
logP2.38ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)5.93ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area129.65 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity96.17 m3·mol-1ChemAxon
Polarizability35.46 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon