Molecule

ID:126077

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂
Molecular Mass
120.15182
Exact Mass
120.06874827
Charge
0
InChI
InChI=1S/C7H8N2/c1-2-4-7-6(3-1)8-5-9-7/h1-4,8-9H,5H2
InChIKey
MXMZCLLIUQEKSN-UHFFFAOYSA-N
Canonic Smiles
C1Nc2c(N1)cccc2
Isomeric Smiles
c12ccccc1NCN2
Calculated Properties
JChem
Acid pKa
17.854706
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.85335094
LogD (pH = 7.4)
0.85732716
Log P
0.85737807
Molar Refractivity
39.2861
Polarizability
13.722049
Polar Surface Area
24.06
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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