Molecule

ID:71943

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₇
Molecular Mass
175.1508
Exact Mass
175.0606432
Charge
0
InChI
InChI=1S/C6H5N7/c7-12-9-4-5-10-6-8-2-1-3-13(6)11-5/h1-3H,4H2
InChIKey
MKIZBVKFASNVFC-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=NCc1nn2c(n1)nccc2
Isomeric Smiles
c1ccn2c(n1)nc(n2)CN=[N+]=[N-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.79289204
LogD (pH = 7.4)
0.7928922
Log P
0.8821934
Molar Refractivity
56.224
Polarizability
15.729597
Polar Surface Area
72.51
Rotatable Bonds
2
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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