Molecule

ID:45979

General Information
Structure
Molecular Formula
C₁₀H₁₂ClNO
Molecular Mass
197.66138
Exact Mass
197.06074169
Charge
0
InChI
InChI=1S/C10H12ClNO/c11-10-4-2-1-3-8(10)7-13-9-5-12-6-9/h1-4,9,12H,5-7H2
InChIKey
SRDXACGSHRDVFC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1COC1CNC1
Isomeric Smiles
N1CC(OCc2c(Cl)cccc2)C1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.9777314
LogD (pH = 7.4)
0.59524363
Log P
1.976906
Molar Refractivity
52.8555
Polarizability
21.046
Polar Surface Area
21.26
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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