Molecule

ID:26991

General Information
Structure
MolImage
Molecular Formula
C₉H₈Cl₃NO
Molecular Mass
252.52492
Exact Mass
250.96714692
Charge
0
InChI
InChI=1S/C9H8Cl3NO/c1-5(10)9(14)13-8-4-6(11)2-3-7(8)12/h2-5H,1H3,(H,13,14)
InChIKey
COULVMXYHFANBM-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)C)Nc1cc(Cl)ccc1Cl
Isomeric Smiles
N(C(=O)C(Cl)C)c1cc(ccc1Cl)Cl
Calculated Properties
JChem
Acid pKa
11.95056
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.5251534
LogD (pH = 7.4)
3.525142
Log P
3.5251536
Molar Refractivity
59.7777
Polarizability
22.743898
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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