Metabolite α-ketoglutarate hydrazone

Name
α-ketoglutarate hydrazone
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 288.263
Monoisotopic: 288.085854882
Chemical Formula
C13H12N4O4
InChI Key
RUUNMIPDMUUCPO-GDNBJRDFSA-N
InChI
InChI=1S/C13H12N4O4/c18-11(19)6-5-10(13(20)21)15-17-12-9-4-2-1-3-8(9)7-14-16-12/h1-4,7H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/b15-10-
IUPAC Name
(2Z)-2-[2-(phthalazin-1-yl)hydrazin-1-ylidene]pentanedioic acid
SMILES
OC(=O)CC\C(=N\NC1=NN=CC2=CC=CC=C12)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fk9-0290000000-5c14761376807ba2eb1b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1920000000-6fbc00b545757abac2a0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0v4m-4490000000-9386e5c4982a0a6d6b96
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-0900000000-84a9060585f2ed2cce71
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-3900000000-087e168d10cb044d7e57
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-1900000000-4c7f4c850269df3d81a4
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-163.90805
predicted
DeepCCS 1.0 (2019)
[M+H]+166.26605
predicted
DeepCCS 1.0 (2019)
[M+Na]+172.3592
predicted
DeepCCS 1.0 (2019)
ChemSpider
19571135
Predicted Properties
PropertyValueSource
Water Solubility0.0861 mg/mLALOGPS
logP0.76ALOGPS
logP1.17Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)3.27Chemaxon
pKa (Strongest Basic)1.72Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area124.77 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity75.09 m3·mol-1Chemaxon
Polarizability27.69 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon