Molecule

ID:4561

General Information
Structure
MolImage
Molecular Formula
C₁₄H₇Cl₂NO₃
Molecular Mass
308.11628
Exact Mass
306.98029845
Charge
0
InChI
InChI=1S/C14H7Cl2NO3/c15-8-2-1-3-9(16)12(8)13-17-10-5-4-7(14(18)19)6-11(10)20-13/h1-6H,(H,18,19)
InChIKey
XVNRKPCHMYOPPL-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1c1nc2c(o1)cc(cc2)C(=O)O)Cl
Isomeric Smiles
c1c2c(cc(c1)C(=O)O)oc(c1c(cccc1Cl)Cl)n2
Calculated Properties
JChem
Acid pKa
3.7316396
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4420536
LogD (pH = 7.4)
0.9178526
Log P
4.210308
Molar Refractivity
84.6905
Polarizability
30.230925
Polar Surface Area
63.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.85
LOG S
-4.03
Solubility (Water)
2.87e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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