Molecule

ID:19026

General Information
Structure
MolImage
Molecular Formula
C₈H₉Cl₂NO
Molecular Mass
206.06916
Exact Mass
205.00611927
Charge
0
InChI
InChI=1S/C8H8ClNO.ClH/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-4H,5,10H2;1H
InChIKey
OVKMQHKVUWBLSV-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)c1ccc(cc1)Cl.Cl
Isomeric Smiles
C(=O)(c1ccc(cc1)Cl)CN.Cl
Calculated Properties
JChem
Acid pKa
18.229092
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.5676292
LogD (pH = 7.4)
0.9589884
Log P
1.2108082
Molar Refractivity
44.6253
Polarizability
17.459362
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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