Molecule

ID:32779

General Information
Structure
MolImage
Molecular Formula
C₇H₆BClO₄
Molecular Mass
200.38414
Exact Mass
200.00476675
Charge
0
InChI
InChI=1S/C7H6BClO4/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,12-13H,(H,10,11)
InChIKey
RHIXAJHFXGTSAL-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(c(c1)C(=O)O)Cl)O
Isomeric Smiles
c1(cc(c(cc1)Cl)C(=O)O)B(O)O
Calculated Properties
JChem
Acid pKa
2.969205
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.8289279
LogD (pH = 7.4)
-1.9555429
Log P
1.6737
Molar Refractivity
42.6645
Polarizability
17.875973
Polar Surface Area
77.76
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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