Molecule

ID:40145

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₂
Molecular Mass
191.18666
Exact Mass
191.06947654
Charge
0
InChI
InChI=1S/C9H9N3O2/c10-11-9(13)5-7-6-3-1-2-4-8(6)14-12-7/h1-4H,5,10H2,(H,11,13)
InChIKey
XZUBJBUOPNSVLV-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Cc1noc2c1cccc2
Isomeric Smiles
n1c(CC(=O)NN)c2c(o1)cccc2
Calculated Properties
JChem
Acid pKa
12.231594
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.27508748
LogD (pH = 7.4)
0.27682132
Log P
0.27684942
Molar Refractivity
51.0696
Polarizability
20.149115
Polar Surface Area
81.15
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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