Molecule

ID:53993

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClN₂O₂
Molecular Mass
186.59568
Exact Mass
186.01960515
Charge
0
InChI
InChI=1S/C7H7ClN2O2/c1-2-12-6(11)5-3-9-7(8)10-4-5/h3-4H,2H2,1H3
InChIKey
IEMKQRSOAOPKRJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(nc1)Cl
Isomeric Smiles
c1(cnc(nc1)Cl)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3185707
LogD (pH = 7.4)
1.3185707
Log P
1.3185707
Molar Refractivity
44.9948
Polarizability
16.919247
Polar Surface Area
52.08
Rotatable Bonds
3
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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