Molecule

ID:14859

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂ClNO
Molecular Mass
161.62928
Exact Mass
161.06074169
Charge
0
InChI
InChI=1S/C7H11NO.ClH/c1-2-8-6-7-4-3-5-9-7;/h3-5,8H,2,6H2,1H3;1H
InChIKey
VSVVTOPMSFNWLR-UHFFFAOYSA-N
Canonic Smiles
CCNCc1ccco1.Cl
Isomeric Smiles
c1(ccco1)CNCC.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.8239583
LogD (pH = 7.4)
-0.13735229
Log P
0.9486492
Molar Refractivity
36.4455
Polarizability
14.237624
Polar Surface Area
25.17
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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