Molecule

ID:50581

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO₂
Molecular Mass
201.65008
Exact Mass
201.05565631
Charge
0
InChI
InChI=1S/C9H12ClNO2/c1-6-4-7(8(10)11-5-6)9(12-2)13-3/h4-5,9H,1-3H3
InChIKey
ZBWZVOJYHCOLOO-UHFFFAOYSA-N
Canonic Smiles
COC(c1cc(C)cnc1Cl)OC
Isomeric Smiles
c1(cnc(c(c1)C(OC)OC)Cl)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2478797
LogD (pH = 7.4)
2.2478957
Log P
2.247896
Molar Refractivity
52.1566
Polarizability
20.064276
Polar Surface Area
31.35
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
No Data Available
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Molecule Details
References
Bioactivity
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