Molecule

ID:50636

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O
Molecular Mass
161.16068
Exact Mass
161.05891186
Charge
0
InChI
InChI=1S/C8H7N3O/c9-7(12)5-1-3-10-8-6(5)2-4-11-8/h1-4H,(H2,9,12)(H,10,11)
InChIKey
JLNLMSPUHPBAFQ-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccnc2c1cc[nH]2
Isomeric Smiles
c1cnc2c(c1C(=O)N)cc[nH]2
Calculated Properties
JChem
Acid pKa
14.359379
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.07170753
LogD (pH = 7.4)
0.072428524
Log P
0.07243773
Molar Refractivity
44.0186
Polarizability
16.816286
Polar Surface Area
71.77
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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