Molecule

ID:65527

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClNO₃
Molecular Mass
187.58044
Exact Mass
187.00362074
Charge
0
InChI
InChI=1S/C7H6ClNO3/c8-4-3-9-7-6(5(4)10)11-1-2-12-7/h3H,1-2H2,(H,9,10)
InChIKey
ARCMLISTZUQOPF-UHFFFAOYSA-N
Canonic Smiles
Clc1cnc2c(c1O)OCCO2
Isomeric Smiles
c1(cnc2c(c1O)OCCO2)Cl
Calculated Properties
JChem
Acid pKa
9.172062
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1635488
LogD (pH = 7.4)
1.156536
Log P
1.1636428
Molar Refractivity
41.9577
Polarizability
16.40521
Polar Surface Area
51.58
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
No Data Available
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Molecule Details
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References
Bioactivity
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