Molecule

ID:2875

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂
Molecular Mass
132.16252
Exact Mass
132.06874827
Charge
0
InChI
InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)
InChIKey
RWXZXCZBMQPOBF-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)[nH]cn2
Isomeric Smiles
Cc1cc2c(cc1)nc[nH]2
Calculated Properties
JChem
LogD (pH = 7.4)
1.75
LogD (pH = 5.5)
1.18
Log P
1.77
Rotatable Bonds
0
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
6.22
Polar Surface Area
28.68
Polarizability
14.41
Molar Refractivity
40.01
LOG S
-2.40
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation