Molecule

ID:113101

General Information
Structure
MolImage
Molecular Formula
C₈H₇Cl₂NO
Molecular Mass
204.05328
Exact Mass
202.99046921
Charge
0
InChI
InChI=1S/C8H7Cl2NO/c9-6-2-1-5(3-7(6)10)8(12)4-11/h1-3H,4,11H2
InChIKey
JDUXXGSLDNSUNQ-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)c1ccc(c(c1)Cl)Cl
Isomeric Smiles
c1(cc(c(cc1)Cl)Cl)C(=O)CN
Calculated Properties
JChem
Acid pKa
18.117973
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.05233516
LogD (pH = 7.4)
1.5704753
Log P
1.8148528
Molar Refractivity
49.4301
Polarizability
19.402336
Polar Surface Area
43.09
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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