Molecule

ID:4039

General Information
Structure
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Molecular Formula
C₉H₄Cl₂O₂
Molecular Mass
215.03286
Exact Mass
213.95883473
Charge
0
InChI
InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
InChIKey
SUGXUUGGLDCZKB-UHFFFAOYSA-N
Canonic Smiles
Clc1oc(=O)c2c(c1Cl)cccc2
Isomeric Smiles
Clc1c(Cl)c2ccccc2c(=O)o1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.8767645
LogD (pH = 7.4)
2.8767645
Log P
2.8767645
Molar Refractivity
61.0524
Polarizability
19.454998
Polar Surface Area
26.3
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.14
LOG S
-3.49
Solubility (Water)
6.97e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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