Molecule

ID:26910

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClNO
Molecular Mass
183.6348
Exact Mass
183.04509163
Charge
0
InChI
InChI=1S/C9H10ClNO/c1-7-3-2-4-8(5-7)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
InChIKey
GYMACIQGUHXSLT-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1cccc(c1)C
Isomeric Smiles
C(=O)(Nc1cc(ccc1)C)CCl
Calculated Properties
JChem
Acid pKa
13.495351
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2617214
LogD (pH = 7.4)
2.2617211
Log P
2.2617214
Molar Refractivity
50.7154
Polarizability
18.80099
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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