Molecule

ID:92039

General Information
Structure
MolImage
Molecular Formula
C₈H₆Cl₂O
Molecular Mass
189.03864
Exact Mass
187.97957017
Charge
0
InChI
InChI=1S/C8H6Cl2O/c1-5(11)6-3-2-4-7(9)8(6)10/h2-4H,1H3
InChIKey
KMABBMYSEVZARZ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cccc(c1Cl)Cl
Isomeric Smiles
O=C(c1c(c(ccc1)Cl)Cl)C
Calculated Properties
JChem
Acid pKa
15.485728
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7389827
LogD (pH = 7.4)
2.7389827
Log P
2.7389827
Molar Refractivity
46.0704
Polarizability
17.884348
Polar Surface Area
17.07
Rotatable Bonds
1
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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