Molecule

ID:32785

General Information
Structure
MolImage
Molecular Formula
C₇H₆BClO₄
Molecular Mass
200.38414
Exact Mass
200.00476675
Charge
0
InChI
InChI=1S/C7H6BClO4/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,12-13H,(H,10,11)
InChIKey
QFAFGWXQNDYXPZ-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(c(c1)Cl)C(=O)O)O
Isomeric Smiles
c1(cc(c(cc1)C(=O)O)Cl)B(O)O
Calculated Properties
JChem
Acid pKa
2.581244
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.1765652
LogD (pH = 7.4)
-1.9956075
Log P
1.6737
Molar Refractivity
42.6645
Polarizability
17.871672
Polar Surface Area
77.76
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
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Molecule Details
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References
Bioactivity
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