Molecule

ID:26993

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)13-6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H,13,14)
InChIKey
DAFPFECFVGRHLA-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)C)Nc1ccc(c(c1)Cl)Cl
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)Cl)Cl)C(Cl)C
Calculated Properties
JChem
Acid pKa
13.089823
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.5251536
LogD (pH = 7.4)
3.5251527
Log P
3.5251536
Molar Refractivity
59.7777
Polarizability
22.7609
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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