Molecule

ID:14418

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁N
Molecular Mass
179.30184
Exact Mass
179.16739968
Charge
0
InChI
InChI=1S/C12H21N/c1-10(2)8-12(9-11(3)4)6-5-7-13-12/h13H,1,3,5-9H2,2,4H3
InChIKey
RETNWYLUMYOAFO-UHFFFAOYSA-N
Canonic Smiles
CC(=C)CC1(CCCN1)CC(=C)C
Isomeric Smiles
C1(CC(=C)C)(CC(=C)C)CCCN1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.5184204
LogD (pH = 7.4)
-0.47365025
Log P
2.7229993
Molar Refractivity
58.1936
Polarizability
23.218906
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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