Metabolite Carbamazepine-o-quinione

Name
Carbamazepine-o-quinione
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 268.2674
Monoisotopic: 268.08479226
Chemical Formula
C15H12N2O3
InChI Key
YITIUNLDWDJVSI-UHFFFAOYSA-N
InChI
InChI=1S/C15H12N2O3/c16-15(20)17-11-4-2-1-3-9(11)5-6-10-7-13(18)14(19)8-12(10)17/h1-8,18-19H,(H2,16,20)
IUPAC Name
5,6-dihydroxy-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)=C(O)C=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00fr-0190000000-509be1694251c8235b8b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-016r-0090000000-82534b42dd098fad0267
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xr-0090000000-47e12d52211972d27277
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-0090000000-e4bdaf393280249a15b1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-9060000000-5f9c53d727ee7c0aed04
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0190000000-2596a792db6d042db99a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-8690000000-f3779b6d9dc1d11df990
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-168.6918614
predicted
DarkChem Lite v0.1.0
[M-H]-168.6918614
predicted
DarkChem Lite v0.1.0
[M-H]-168.6918614
predicted
DarkChem Lite v0.1.0
[M-H]-156.94781
predicted
DeepCCS 1.0 (2019)
[M-H]-156.94781
predicted
DeepCCS 1.0 (2019)
[M-H]-156.94781
predicted
DeepCCS 1.0 (2019)
[M+H]+170.0737614
predicted
DarkChem Lite v0.1.0
[M+H]+170.0737614
predicted
DarkChem Lite v0.1.0
[M+H]+170.0737614
predicted
DarkChem Lite v0.1.0
[M+H]+159.31468
predicted
DeepCCS 1.0 (2019)
[M+H]+159.31468
predicted
DeepCCS 1.0 (2019)
[M+H]+159.31468
predicted
DeepCCS 1.0 (2019)
[M+Na]+169.6693614
predicted
DarkChem Lite v0.1.0
[M+Na]+169.6693614
predicted
DarkChem Lite v0.1.0
[M+Na]+169.6693614
predicted
DarkChem Lite v0.1.0
[M+Na]+165.39897
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.39897
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.39897
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.184 mg/mLALOGPS
logP1.75ALOGPS
logP2.16Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)8.98Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area86.79 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity75.85 m3·mol-1Chemaxon
Polarizability26.98 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon