Molecule

ID:11018

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉N
Molecular Mass
177.28596
Exact Mass
177.15174961
Charge
0
InChI
InChI=1S/C12H19N/c1-4-6-11-8-10(3)9-12(13-11)7-5-2/h4-5,8,11-13H,1-2,6-7,9H2,3H3
InChIKey
BDKVHGIIDKMPBK-UHFFFAOYSA-N
Canonic Smiles
C=CCC1NC(CC=C)C=C(C1)C
Isomeric Smiles
N1C(C=C(CC1CC=C)C)CC=C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.3717972
LogD (pH = 7.4)
0.21230146
Log P
2.8541908
Molar Refractivity
59.2558
Polarizability
22.990011
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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