Molecule

ID:36149

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂
Molecular Mass
136.19428
Exact Mass
136.10004839
Charge
0
InChI
InChI=1S/C8H12N2/c1-2-8(9-5-1)6-10-7-3-4-7/h1-2,5,7,9-10H,3-4,6H2
InChIKey
AZRNVXUHFUBPAK-UHFFFAOYSA-N
Canonic Smiles
c1ccc([nH]1)CNC1CC1
Isomeric Smiles
[nH]1c(ccc1)CNC1CC1
Calculated Properties
JChem
Acid pKa
17.22265
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-2.0330806
LogD (pH = 7.4)
-0.5496482
Log P
0.99704444
Molar Refractivity
41.1535
Polarizability
16.207493
Polar Surface Area
27.82
Rotatable Bonds
3
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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