Molecule

ID:66031

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClNO₃
Molecular Mass
187.58044
Exact Mass
187.00362074
Charge
0
InChI
InChI=1S/C7H6ClNO3/c1-9-3-4(7(11)12)5(8)2-6(9)10/h2-3H,1H3,(H,11,12)
InChIKey
FDQXWTFEDBWPHE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cn(C)c(=O)cc1Cl
Isomeric Smiles
c1(cn(c(=O)cc1Cl)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1269488
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.161414
LogD (pH = 7.4)
-3.2732458
Log P
0.18418828
Molar Refractivity
43.6574
Polarizability
16.150223
Polar Surface Area
57.61
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
Molecule Details
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References
Bioactivity
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