Molecule

ID:44634

General Information
Structure
Molecular Formula
C₉H₁₂ClNO₂
Molecular Mass
201.65008
Exact Mass
201.05565631
Charge
0
InChI
InChI=1S/C9H12ClNO2/c1-9(2,12)6-4-7(10)11-8(5-6)13-3/h4-5,12H,1-3H3
InChIKey
VUUAWUDGQFHHBQ-UHFFFAOYSA-N
Canonic Smiles
COc1nc(Cl)cc(c1)C(O)(C)C
Isomeric Smiles
n1c(cc(C(O)(C)C)cc1OC)Cl
Calculated Properties
JChem
Acid pKa
14.334182
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9463834
LogD (pH = 7.4)
1.9463834
Log P
1.9463835
Molar Refractivity
52.4168
Polarizability
20.057934
Polar Surface Area
42.35
Rotatable Bonds
2
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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