Molecule
ID:116906
General Information
Molecular Formula
C₁₀H₁₀ClNO
Molecular Mass
195.6455
Exact Mass
195.04509163
Charge
0
InChI
InChI=1S/C10H10ClNO/c11-9-3-1-7(2-4-9)8-5-10(13)12-6-8/h1-4,8H,5-6H2,(H,12,13)
InChIKey
OVRPDYOZYMCTAK-UHFFFAOYSA-N
Canonic Smiles
O=C1NCC(C1)c1ccc(cc1)Cl
Isomeric Smiles
N1C(=O)CC(c2ccc(cc2)Cl)C1
Calculated Properties
JChem
Acid pKa
13.451872
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.5232121
LogD (pH = 7.4)
1.5232118
Log P
1.5232122
Molar Refractivity
51.6293
Polarizability
20.043312
Polar Surface Area
29.1
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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