Molecule

ID:101080

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂
Molecular Mass
172.22638
Exact Mass
172.10004839
Charge
0
InChI
InChI=1S/C11H12N2/c1-12-6-10-8-13-7-9-4-2-3-5-11(9)10/h2-5,7-8,12H,6H2,1H3
InChIKey
PISGLKXJHQKIFN-UHFFFAOYSA-N
Canonic Smiles
CNCc1cncc2c1cccc2
Isomeric Smiles
n1cc(c2c(c1)cccc2)CNC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.8860717
LogD (pH = 7.4)
-0.86706066
Log P
1.303399
Molar Refractivity
53.5993
Polarizability
22.266504
Polar Surface Area
24.92
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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