Metabolite 2-hydroxycarbamazepine

Name
2-hydroxycarbamazepine
Description
Not Available
Structure
Synonyms
Not Available
UNII
1UT0PR32AJ
CAS number
Not Available
Weight
Average: 252.268
Monoisotopic: 252.089877638
Chemical Formula
C15H12N2O2
InChI Key
VPZIYMMSJFWLSP-UHFFFAOYSA-N
InChI
InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19)
IUPAC Name
6-hydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxamide
SMILES
NC(=O)N1C2=CC=CC=C2C=CC2=CC(O)=CC=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-0190000000-8263f1e979ef6ea456da
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ik9-0090000000-e6b00f400327656d67e7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-0090000000-e474465a3f3f9d2a3823
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-aa607560c231f73959c3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9040000000-3a742eece35b11b1a424
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0930000000-4462ae1fd580c9300d7f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-7090000000-4815032ab12d170a411d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-164.2552765
predicted
DarkChem Lite v0.1.0
[M-H]-164.4169765
predicted
DarkChem Lite v0.1.0
[M-H]-149.29387
predicted
DeepCCS 1.0 (2019)
[M+H]+165.5495765
predicted
DarkChem Lite v0.1.0
[M+H]+165.7708765
predicted
DarkChem Lite v0.1.0
[M+H]+151.66313
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.5106765
predicted
DarkChem Lite v0.1.0
[M+Na]+165.1381765
predicted
DarkChem Lite v0.1.0
[M+Na]+157.74501
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060651
KEGG Compound
C16601
ChemSpider
114505
BindingDB
50446048
ChEBI
80596
ChEMBL
CHEMBL3103396
ZINC
ZINC000006117174
Predicted Properties
PropertyValueSource
Water Solubility0.12 mg/mLALOGPS
logP2.21ALOGPS
logP2.46Chemaxon
logS-3.3ALOGPS
pKa (Strongest Acidic)9.15Chemaxon
pKa (Strongest Basic)-3.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area66.56 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity73.87 m3·mol-1Chemaxon
Polarizability26.08 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon