Molecule

ID:2951

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂
Molecular Mass
144.17322
Exact Mass
144.06874827
Charge
0
InChI
InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)
InChIKey
XHLKOHSAWQPOFO-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)c1c[nH]cn1
Isomeric Smiles
c1ccc(cc1)c1c[nH]cn1
Calculated Properties
JChem
Acid pKa
13.7106905
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.4123147
LogD (pH = 7.4)
1.874641
Log P
1.8878515
Molar Refractivity
43.777
Polarizability
18.177217
Polar Surface Area
28.68
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.62
LOG S
-0.7
Solubility (Water)
2.89e+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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