Molecule

ID:12624

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃O
Molecular Mass
149.14998
Exact Mass
149.05891186
Charge
0
InChI
InChI=1S/C7H7N3O/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,8H2,(H2,9,10,11)
InChIKey
BCXSVFBDMPSKPT-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)[nH]c(=O)[nH]2
Isomeric Smiles
c1(=O)[nH]c2c([nH]1)ccc(c2)N
Calculated Properties
JChem
Acid pKa
12.914078
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
0.3127791
LogD (pH = 7.4)
0.3164353
Log P
0.31648338
Molar Refractivity
44.6952
Polarizability
14.919497
Polar Surface Area
67.15
Rotatable Bonds
0
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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