Molecule

ID:60563

General Information
Structure
MolImage
Molecular Formula
C₉H₈Cl₃NO
Molecular Mass
252.52492
Exact Mass
250.96714692
Charge
0
InChI
InChI=1S/C9H8Cl3NO/c10-4-3-9(14)13-8-2-1-6(11)5-7(8)12/h1-2,5H,3-4H2,(H,13,14)
InChIKey
VFMXHMBRGBXZRJ-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)Nc1ccc(cc1Cl)Cl
Isomeric Smiles
N(c1c(cc(cc1)Cl)Cl)C(=O)CCCl
Calculated Properties
JChem
Acid pKa
12.684251
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.193402
LogD (pH = 7.4)
3.1934
Log P
3.193402
Molar Refractivity
59.9832
Polarizability
22.742151
Polar Surface Area
29.1
Rotatable Bonds
3
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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