Molecule

ID:24965

General Information
Structure
Molecular Formula
C₆H₇N₅O
Molecular Mass
165.15268
Exact Mass
165.06505987
Charge
0
InChI
InChI=1S/C6H7N5O/c7-2-4-1-5(12)11-6(10-4)8-3-9-11/h1,3H,2,7H2,(H,8,9,10)
InChIKey
FFBVJDHZCGBZGR-UHFFFAOYSA-N
Canonic Smiles
NCc1cc(=O)n2c([nH]1)ncn2
Isomeric Smiles
n12c(ncn2)[nH]c(cc1=O)CN
Calculated Properties
JChem
Acid pKa
10.455892
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.8332877
LogD (pH = 7.4)
-2.4971921
Log P
-1.1172227
Molar Refractivity
45.2413
Polarizability
15.447327
Polar Surface Area
85.83
Rotatable Bonds
1
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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