Molecule

ID:86011

General Information
Structure
MolImage
Molecular Formula
C₉H₇Cl₃O₂
Molecular Mass
253.50968
Exact Mass
251.9511625
Charge
0
InChI
InChI=1S/C9H7Cl3O2/c10-6-2-1-5(7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3H2,(H,13,14)
InChIKey
PYZLKXIREHHSRN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1ccc(cc1Cl)Cl)Cl
Isomeric Smiles
O=C(C(Cc1ccc(cc1Cl)Cl)Cl)O
Calculated Properties
JChem
Acid pKa
3.198976
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4689232
LogD (pH = 7.4)
0.30155516
Log P
3.747178
Molar Refractivity
56.1194
Polarizability
22.103493
Polar Surface Area
37.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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