Molecule

ID:65524

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClNO₃
Molecular Mass
199.59114
Exact Mass
199.00362074
Charge
0
InChI
InChI=1S/C8H6ClNO3/c9-6-3-10-8-7(5(6)4-11)12-1-2-13-8/h3-4H,1-2H2
InChIKey
PSECYSWMKINNMW-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(Cl)cnc2c1OCCO2
Isomeric Smiles
c1(cnc2c(c1C=O)OCCO2)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.17971
LogD (pH = 7.4)
1.1797105
Log P
1.1797105
Molar Refractivity
46.5608
Polarizability
17.679943
Polar Surface Area
48.42
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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