Molecule

ID:118118

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClN
Molecular Mass
181.66198
Exact Mass
181.06582707
Charge
0
InChI
InChI=1S/C10H12ClN/c11-9-3-1-8(2-4-9)7-12-10-5-6-10/h1-4,10,12H,5-7H2
InChIKey
RVXJABFVIDLTSI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)CNC1CC1
Isomeric Smiles
C1(CC1)NCc1ccc(Cl)cc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.53499925
LogD (pH = 7.4)
0.7142018
Log P
2.601204
Molar Refractivity
51.322
Polarizability
20.350143
Polar Surface Area
12.03
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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