Molecule

ID:87029

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClNO
Molecular Mass
183.6348
Exact Mass
183.04509163
Charge
0
InChI
InChI=1S/C9H10ClNO/c1-6-3-4-8(5-9(6)10)11-7(2)12/h3-5H,1-2H3,(H,11,12)
InChIKey
IGLVCWPPISIXPR-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(c(c1)Cl)C
Isomeric Smiles
N(c1cc(c(cc1)C)Cl)C(=O)C
Calculated Properties
JChem
Acid pKa
14.410766
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3284223
LogD (pH = 7.4)
2.3284223
Log P
2.3284223
Molar Refractivity
50.767
Polarizability
18.8447
Polar Surface Area
29.1
Rotatable Bonds
1
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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