Metabolite cis-10,11-dihydro-10,11-dihydroxycarbamazepine

Name
cis-10,11-dihydro-10,11-dihydroxycarbamazepine
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 270.288
Monoisotopic: 270.100442319
Chemical Formula
C15H14N2O3
InChI Key
PRGQOPPDPVELEG-OKILXGFUSA-N
InChI
InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14+
IUPAC Name
(9R,10S)-9,10-dihydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide
SMILES
NC(=O)N1C2=CC=CC=C2[[email protected]@H](O)[[email protected]@H](O)C2=C1C=CC=C2
Reactions
ChemSpider
48060909
ZINC
ZINC000016343325
Predicted Properties
PropertyValueSource
Water Solubility1.8 mg/mLALOGPS
logP0.76ALOGPS
logP0.81ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)12.84ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.79 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity73.49 m3·mol-1ChemAxon
Polarizability27.22 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon