Molecule

ID:70659

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₅O
Molecular Mass
175.1475
Exact Mass
175.04940981
Charge
0
InChI
InChI=1S/C7H5N5O/c8-2-4-3-10-12-5(9)1-6(13)11-7(4)12/h1,3H,9H2,(H,11,13)
InChIKey
BNFWUAFRRYBCJX-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(=O)[nH]c2n1ncc2C#N
Isomeric Smiles
c12[nH]c(=O)cc(n1ncc2C#N)N
Calculated Properties
JChem
Acid pKa
12.175007
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.62097317
LogD (pH = 7.4)
-0.6207473
Log P
-0.62073743
Molar Refractivity
66.0994
Polarizability
16.028343
Polar Surface Area
96.73
Rotatable Bonds
0
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
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References
Bioactivity
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