Metabolite Carbamazepine 2,3-epoxide

Name
Carbamazepine 2,3-epoxide
Description
Not Available
Structure
Synonyms
Not Available
UNII
ROH7C1VN86
CAS number
Not Available
Weight
Average: 252.268
Monoisotopic: 252.089877638
Chemical Formula
C15H12N2O2
InChI Key
AUCXBTOAZTYKIN-UHFFFAOYSA-N
InChI
InChI=1S/C15H12N2O2/c16-15(18)17-11-4-2-1-3-9(11)5-6-10-7-13-14(19-13)8-12(10)17/h1-8,13-14H,(H2,16,18)
IUPAC Name
14-oxa-2-azatetracyclo[9.5.0.0^{3,8}.0^{13,15}]hexadeca-1(16),3,5,7,9,11-hexaene-2-carboxamide
SMILES
NC(=O)N1C2=CC=CC=C2C=CC2=CC3OC3C=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-2290000000-1f3587ba9126a7f386ee
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0w29-0090000000-97791e5a4457a65e9fa4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-c099aabb60e69c2dc3fa
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-00e43889deb2c10991bc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-e3478fbb0ff8575a8b76
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-0090000000-99bf662c13c6a9d24286
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0w29-0290000000-bcbd5d520af53f661f8d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-154.51845
predicted
DeepCCS 1.0 (2019)
[M+H]+156.914
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.82652
predicted
DeepCCS 1.0 (2019)
ChemSpider
59695376
Predicted Properties
PropertyValueSource
Water Solubility0.602 mg/mLALOGPS
logP0.96ALOGPS
logP1.03Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)15.96Chemaxon
pKa (Strongest Basic)-2.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area58.86 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity74.03 m3·mol-1Chemaxon
Polarizability25.62 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon