Molecule
ID:53617
General Information
Molecular Formula
C₈H₇N₃O
Molecular Mass
161.16068
Exact Mass
161.05891186
Charge
0
InChI
InChI=1S/C8H7N3O/c9-11-7-5-3-1-2-4-6(5)10-8(7)12/h1-4H,9H2,(H,10,11,12)
InChIKey
WXUKYQGOSKSDRP-UHFFFAOYSA-N
Canonic Smiles
N/N=C/1\C(=O)Nc2c1cccc2
Isomeric Smiles
C\1(=N/N)/C(=O)Nc2c1cccc2
Calculated Properties
JChem
Acid pKa
9.9406805
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6677106
LogD (pH = 7.4)
0.6665429
Log P
0.6677294
Molar Refractivity
47.0162
Polarizability
16.619757
Polar Surface Area
67.48
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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