Metabolite Unnamed hydralazine metabolite

Name
Unnamed hydralazine metabolite
Description
Not Available
Structure
Synonyms
Not Available
UNII
4HU62U55WN
CAS number
Not Available
Weight
Average: 202.217
Monoisotopic: 202.085460958
Chemical Formula
C10H10N4O
InChI Key
YQUVBMKWVZWZED-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N4O/c1-7(15)12-14-10-9-5-3-2-4-8(9)6-11-13-10/h2-6H,1H3,(H,12,15)(H,13,14)
IUPAC Name
N'-(phthalazin-1-yl)acetohydrazide
SMILES
CC(=O)NNC1=NN=CC2=CC=CC=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0940000000-ffc1069f6902bf487b78
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfr-0790000000-501c543f804dcb2053d7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-1900000000-bd4ab1b39b2b8d203716
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-edbcad606684cc3ec914
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udl-9600000000-577ab585671b10ada898
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-da97c37375e5b12f689b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-147.0861051
predicted
DarkChem Lite v0.1.0
[M-H]-135.64626
predicted
DeepCCS 1.0 (2019)
[M+H]+147.6798051
predicted
DarkChem Lite v0.1.0
[M+H]+138.40843
predicted
DeepCCS 1.0 (2019)
[M+Na]+147.3600051
predicted
DarkChem Lite v0.1.0
[M+Na]+147.35896
predicted
DeepCCS 1.0 (2019)
ChemSpider
29221
Predicted Properties
PropertyValueSource
Water Solubility0.0926 mg/mLALOGPS
logP0.75ALOGPS
logP0.46Chemaxon
logS-3.3ALOGPS
pKa (Strongest Acidic)12.55Chemaxon
pKa (Strongest Basic)3.61Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area66.91 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity58.62 m3·mol-1Chemaxon
Polarizability20.43 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon