Molecule

ID:67939

General Information
Structure
MolImage
Molecular Formula
C₇H₇Cl₂NO
Molecular Mass
192.04258
Exact Mass
190.99046921
Charge
0
InChI
InChI=1S/C7H7Cl2NO/c1-3-5(8)7(11)6(9)4(2)10-3/h5H,1-2H3
InChIKey
QCMHHYSPKNVXLR-UHFFFAOYSA-N
Canonic Smiles
ClC1C(=NC(=C(C1=O)Cl)C)C
Isomeric Smiles
C1(=NC(=C(C(=O)C1Cl)Cl)C)C
Calculated Properties
JChem
Acid pKa
6.5186133
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7793019
LogD (pH = 7.4)
0.8872185
Log P
1.8193549
Molar Refractivity
46.4075
Polarizability
17.231035
Polar Surface Area
29.43
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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