Molecule

ID:14045

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁N
Molecular Mass
191.31254
Exact Mass
191.16739968
Charge
0
InChI
InChI=1S/C13H21N/c1-10(2)8-12-6-5-7-13(14-12)9-11(3)4/h5-6,12-14H,1,3,7-9H2,2,4H3
InChIKey
IPEKJIHMWYWWCB-UHFFFAOYSA-N
Canonic Smiles
CC(=C)CC1CC=CC(N1)CC(=C)C
Isomeric Smiles
N1C(CC=CC1CC(=C)C)CC(=C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.12928843
LogD (pH = 7.4)
0.43772823
Log P
3.0975523
Molar Refractivity
63.5378
Polarizability
24.836945
Polar Surface Area
12.03
Rotatable Bonds
4
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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