Molecule

ID:27022

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)13-8-6(11)3-2-4-7(8)12/h2-5H,1H3,(H,13,14)
InChIKey
IBMAPKQNFTUQJD-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)Nc1c(Cl)cccc1Cl)Cl
Isomeric Smiles
N(c1c(Cl)cccc1Cl)C(=O)C(Cl)C
Calculated Properties
JChem
Acid pKa
11.279729
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.525153
LogD (pH = 7.4)
3.5250993
Log P
3.5251536
Molar Refractivity
59.7777
Polarizability
22.760593
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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