Metabolite 10,11-Dihydroxycarbamazepine

Name
10,11-Dihydroxycarbamazepine
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 270.2833
Monoisotopic: 270.100442324
Chemical Formula
C15H14N2O3
InChI Key
PRGQOPPDPVELEG-KBPBESRZSA-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-/m0/s1
IUPAC Name
(9S,10S)-9,10-dihydroxy-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboximidic acid
SMILES
O[C@@H]1[C@@H](O)C2=CC=CC=C2N(C(O)=N)C2=CC=CC=C12
Reactions
External Links
Human Metabolome Database
HMDB0060568
ChemSpider
102714
ChEBI
83815
Predicted Properties
PropertyValueSource
Water Solubility0.295 mg/mLALOGPS
logP0.64ALOGPS
logP1.79ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)8.24ChemAxon
pKa (Strongest Basic)3.86ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area87.78 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity84.73 m3·mol-1ChemAxon
Polarizability27.5 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon