Metabolite 7-Hydroxy-R-acenocoumarol

Name
7-Hydroxy-R-acenocoumarol
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
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
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-204.0704241
predicted
DarkChem Lite v0.1.0
[M-H]-187.98619
predicted
DeepCCS 1.0 (2019)
[M+H]+203.5577241
predicted
DarkChem Lite v0.1.0
[M+H]+190.3442
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.3111241
predicted
DarkChem Lite v0.1.0
[M+Na]+197.46945
predicted
DeepCCS 1.0 (2019)
ChemSpider
22547037
Predicted Properties
PropertyValueSource
Water Solubility0.0227 mg/mLALOGPS
logP2.76ALOGPS
logP2.38Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)5.07Chemaxon
pKa (Strongest Basic)-6.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area126.97 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity95.16 m3·mol-1Chemaxon
Polarizability35.51 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon