Molecule

ID:4144

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N
Molecular Mass
175.27008
Exact Mass
175.13609955
Charge
0
InChI
InChI=1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2
InChIKey
SJWOFBVBNFLWLP-UHFFFAOYSA-N
Canonic Smiles
NCC1(CCCC1)c1ccccc1
Isomeric Smiles
C1CCCC1(c1ccccc1)CN
Calculated Properties
JChem
LogD (pH = 7.4)
0.66
LogD (pH = 5.5)
-0.41
Log P
2.56
Rotatable Bonds
2
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
9.32
Polar Surface Area
26.02
Polarizability
21.01
Molar Refractivity
55.56
LOG S
-2.38
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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