Molecule

ID:28939

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N
Molecular Mass
175.27008
Exact Mass
175.13609955
Charge
0
InChI
InChI=1S/C12H17N/c1-9-3-4-10(2)12(7-9)13-8-11-5-6-11/h3-4,7,11,13H,5-6,8H2,1-2H3
InChIKey
QVDIVBLXWFNRNA-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1NCC1CC1)C
Isomeric Smiles
c1(NCC2CC2)c(ccc(c1)C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.101834
LogD (pH = 7.4)
3.2511632
Log P
3.253444
Molar Refractivity
58.2762
Polarizability
21.672665
Polar Surface Area
12.03
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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