Molecule

ID:29419

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClN
Molecular Mass
181.66198
Exact Mass
181.06582707
Charge
0
InChI
InChI=1S/C10H12ClN/c11-9-3-5-10(6-4-9)12-7-8-1-2-8/h3-6,8,12H,1-2,7H2
InChIKey
WFMRFDUZTOOYKV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)NCC1CC1
Isomeric Smiles
C1(CC1)CNc1ccc(Cl)cc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.7583404
LogD (pH = 7.4)
2.8296561
Log P
2.8306458
Molar Refractivity
52.9986
Polarizability
19.953274
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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