Molecule

ID:4507

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂
Molecular Mass
184.23708
Exact Mass
184.10004839
Charge
0
InChI
InChI=1S/C12H12N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-9,14H,10H2
InChIKey
BJXLHKJBRORJJJ-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)NCc1cccnc1
Isomeric Smiles
n1cc(ccc1)CNc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8712385
LogD (pH = 7.4)
1.9516836
Log P
1.9528246
Molar Refractivity
58.7075
Polarizability
22.038048
Polar Surface Area
24.92
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.47
LOG S
-1.94
Solubility (Water)
2.10e+00 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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