Molecule

ID:2671

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂
Molecular Mass
118.13594
Exact Mass
118.0530982
Charge
0
InChI
InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
InChIKey
HYZJCKYKOHLVJF-UHFFFAOYSA-N
Canonic Smiles
c1ccc2c(c1)[nH]cn2
Isomeric Smiles
c1ccc2[nH]cnc2c1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.8752133
LogD (pH = 7.4)
1.2501255
Log P
1.259504
Molar Refractivity
34.9685
Polarizability
14.704173
Polar Surface Area
28.68
Rotatable Bonds
0
Lipinski's Rule of Five
true
Acid pKa
12.247718
ALOGPS 2.1
Log P
1.67
LOG S
-0.84
Solubility (Water)
1.70e+01 g/l
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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