Metabolite Phthalazinone

Name
Phthalazinone
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
463ZJB0EI2
CAS number
Not Available
Weight
Average: 146.149
Monoisotopic: 146.048012821
Chemical Formula
C8H6N2O
InChI Key
IJAPPYDYQCXOEF-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)
IUPAC Name
1,2-dihydrophthalazin-1-one
SMILES
O=C1NN=CC2=CC=CC=C12
Reactions
KEGG Compound
C14473
ChemSpider
8088
BindingDB
50106185
ChEBI
34023
ChEMBL
CHEMBL124706
ZINC
ZINC000016890049
Predicted Properties
PropertyValueSource
Water Solubility4.45 mg/mLALOGPS
logP1.18ALOGPS
logP0.99ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)10.03ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.46 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.18 m3·mol-1ChemAxon
Polarizability14.05 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon