Metabolite 6-Hydroxy-R-acenocoumarol

Name
6-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
RXFXXWMNPIVMHP-UHFFFAOYSA-N
InChI
InChI=1S/C19H15NO7/c1-10(21)9-14(11-5-7-12(8-6-11)20(25)26)16-17(23)13-3-2-4-15(22)18(13)27-19(16)24/h2-8,14,22-23H,9H2,1H3
IUPAC Name
4,8-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=CC(O)=C2OC1=O
Reactions
Predicted Properties
PropertyValueSource
Water Solubility0.0251 mg/mLALOGPS
logP2.74ALOGPS
logP3.03ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)5.53ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area129.65 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity96.17 m3·mol-1ChemAxon
Polarizability35.33 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon