Molecule

ID:40620

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClNO₃
Molecular Mass
187.58044
Exact Mass
187.00362074
Charge
0
InChI
InChI=1S/C7H6ClNO3/c1-12-7(11)4-2-5(8)6(10)9-3-4/h2-3H,1H3,(H,9,10)
InChIKey
NVEWDXZTSKXQJB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c[nH]c(=O)c(c1)Cl
Isomeric Smiles
c1(cc(c(=O)[nH]c1)Cl)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.399724
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.49188036
LogD (pH = 7.4)
0.4881
Log P
0.49192882
Molar Refractivity
43.6049
Polarizability
16.384878
Polar Surface Area
55.4
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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