Metabolite diclofenac o-imine methine

Name
diclofenac o-imine methine
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 250.12
Monoisotopic: 249.0112047
Chemical Formula
C13H9Cl2N
InChI Key
ORCBPRUTYDPFLS-FOWTUZBSSA-N
InChI
InChI=1S/C13H9Cl2N/c1-9-5-2-3-8-12(9)16-13-10(14)6-4-7-11(13)15/h2-8H,1H2/b16-12+
IUPAC Name
2,6-dichloro-N-[(1E)-6-methylidenecyclohexa-2,4-dien-1-ylidene]aniline
SMILES
ClC1=CC=CC(Cl)=C1\N=C1/C=CC=CC1=C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-bc3a50a643b6efda6cbc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-c3e5ad203f99fccf288f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-0d78dbb8d47c07b9b9b4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-92942bc4e792b9611cea
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-3490000000-8c63b693d5091083d50f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9700000000-15aadc6ebb32a426d1ca
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-149.23837
predicted
DeepCCS 1.0 (2019)
[M+H]+151.59637
predicted
DeepCCS 1.0 (2019)
[M+Na]+157.68951
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00072 mg/mLALOGPS
logP4.92ALOGPS
logP4.95Chemaxon
logS-5.5ALOGPS
pKa (Strongest Basic)8.22Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area12.36 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity73.19 m3·mol-1Chemaxon
Polarizability24.78 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon