Molecule

ID:18131

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO₂
Molecular Mass
201.65008
Exact Mass
201.05565631
Charge
0
InChI
InChI=1S/C9H12ClNO2/c1-12-5-6-13-9-7(10)3-2-4-8(9)11/h2-4H,5-6,11H2,1H3
InChIKey
MKEZLQWRFUUGQJ-UHFFFAOYSA-N
Canonic Smiles
COCCOc1c(N)cccc1Cl
Isomeric Smiles
c1(c(N)cccc1Cl)OCCOC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.537924
LogD (pH = 7.4)
1.5436443
Log P
1.5437177
Molar Refractivity
53.0699
Polarizability
20.275461
Polar Surface Area
44.48
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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