Molecule

ID:87803

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClNO₂
Molecular Mass
251.70876
Exact Mass
251.07130637
Charge
0
InChI
InChI=1S/C13H14ClNO2/c1-13(2,3)17-12(16)15-7-6-9-4-5-10(14)8-11(9)15/h4-8H,1-3H3
InChIKey
UEXNCLFRKGJYDV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)n(cc2)C(=O)OC(C)(C)C
Isomeric Smiles
n1(c2c(ccc(c2)Cl)cc1)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.6691124
LogD (pH = 7.4)
3.6691124
Log P
3.6691124
Molar Refractivity
66.6488
Polarizability
27.347153
Polar Surface Area
31.23
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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