Molecule

ID:86128

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂Cl₂O₇
Molecular Mass
363.14688
Exact Mass
361.99600808
Charge
0
InChI
InChI=1S/2C7H5ClO3.H2O/c2*8-5-3-4(7(10)11)1-2-6(5)9;/h2*1-3,9H,(H,10,11);1H2
InChIKey
VXRQGICSNYPXAC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)Cl)O.OC(=O)c1ccc(c(c1)Cl)O.O
Isomeric Smiles
O=C(c1cc(c(cc1)O)Cl)O.O=C(c1cc(c(cc1)O)Cl)O.O
Calculated Properties
JChem
Acid pKa
4.214774
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.62571764
LogD (pH = 7.4)
-1.1612263
Log P
1.931308
Molar Refractivity
40.0999
Polarizability
15.26497
Polar Surface Area
57.53
Rotatable Bonds
2
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
References
Bioactivity
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