Molecule

ID:28469

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClNO
Molecular Mass
209.67208
Exact Mass
209.06074169
Charge
0
InChI
InChI=1S/C11H12ClNO/c12-7-11(14)13-10-5-8-3-1-2-4-9(8)6-10/h1-4,10H,5-7H2,(H,13,14)
InChIKey
YPMXQRVUYBPHMP-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NC1Cc2c(C1)cccc2
Isomeric Smiles
C1(NC(=O)CCl)Cc2c(C1)cccc2
Calculated Properties
JChem
Acid pKa
13.118624
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8435215
LogD (pH = 7.4)
1.8435208
Log P
1.8435215
Molar Refractivity
56.4632
Polarizability
21.835949
Polar Surface Area
29.1
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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