Molecule

ID:71472

General Information
Structure
Molecular Formula
C₁₀H₁₀ClNO₂
Molecular Mass
211.6449
Exact Mass
211.04000625
Charge
0
InChI
InChI=1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-5-3-2-4-8(9)11/h2-5H,6H2,1H3,(H,12,14)
InChIKey
BFVHBHKMLIBQNN-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1Cl)CC(=O)C
Isomeric Smiles
c1cccc(c1Cl)NC(=O)CC(=O)C
Calculated Properties
JChem
Acid pKa
10.520563
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0368507
LogD (pH = 7.4)
2.0365264
Log P
2.0368547
Molar Refractivity
55.621
Polarizability
20.876148
Polar Surface Area
46.17
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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