Metabolite 2-amino-5-benzoylbenzimidazole

Name
2-amino-5-benzoylbenzimidazole
Description
Not Available
Structure
Synonyms
Not Available
UNII
X6Y3DED23D
CAS number
Not Available
Weight
Average: 237.2566
Monoisotopic: 237.090211989
Chemical Formula
C14H11N3O
InChI Key
GPMHHSJZGVOEFS-UHFFFAOYSA-N
InChI
InChI=1S/C14H11N3O/c15-14-16-11-7-6-10(8-12(11)17-14)13(18)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17)
IUPAC Name
5-benzoyl-2,3-dihydro-1H-1,3-benzodiazol-2-imine
SMILES
N=C1NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0bt9-2940000000-73fbbc8eb419fe3c717c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-7490c9721202cbab595c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-145ac79f019cc6fb287d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-13b3f138c9cb59b9657e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-86a88abb8603f8d8a1af
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-3970000000-70aac11a5124b5fa7e2d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-0690000000-c5ede0d55f2b53451946
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-165.2330301
predicted
DarkChem Lite v0.1.0
[M-H]-165.2548301
predicted
DarkChem Lite v0.1.0
[M-H]-154.58128
predicted
DeepCCS 1.0 (2019)
[M+H]+165.1535301
predicted
DarkChem Lite v0.1.0
[M+H]+165.0482301
predicted
DarkChem Lite v0.1.0
[M+H]+156.97685
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.0765301
predicted
DarkChem Lite v0.1.0
[M+Na]+165.4158301
predicted
DarkChem Lite v0.1.0
[M+Na]+162.99625
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060711
ChemSpider
36839
BindingDB
50383377
ChEBI
172478
ChEMBL
CHEMBL2030560
ZINC
ZINC000004068309
Predicted Properties
PropertyValueSource
Water Solubility0.321 mg/mLALOGPS
logP1.88ALOGPS
logP2.62Chemaxon
logS-2.9ALOGPS
pKa (Strongest Basic)7.38Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area64.98 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity83.04 m3·mol-1Chemaxon
Polarizability25.42 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon