Molecule

ID:28520

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₅
Molecular Mass
147.1374
Exact Mass
147.05449519
Charge
0
InChI
InChI=1S/C6H5N5/c7-2-1-5-4(3-8)6(9)11-10-5/h1H2,(H3,9,10,11)
InChIKey
GSXISOIYTHIBLC-UHFFFAOYSA-N
Canonic Smiles
N#CCc1n[nH]c(c1C#N)N
Isomeric Smiles
c1(c([nH]nc1CC#N)N)C#N
Calculated Properties
JChem
Acid pKa
9.467177
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.5247632
LogD (pH = 7.4)
-0.5281867
Log P
-0.52456146
Molar Refractivity
39.3356
Polarizability
13.696405
Polar Surface Area
102.28
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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