Molecule

ID:90006

General Information
Structure
MolImage
Molecular Formula
C₇H₇BClNO₃
Molecular Mass
199.39938
Exact Mass
199.02075117
Charge
0
InChI
InChI=1S/C7H7BClNO3/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,12-13H,(H2,10,11)
InChIKey
ZARZNNIZDSRQFA-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(c(c1)Cl)C(=O)N)O
Isomeric Smiles
Clc1c(ccc(c1)B(O)O)C(=O)N
Calculated Properties
JChem
Acid pKa
8.524235
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.8084916
LogD (pH = 7.4)
0.77760655
Log P
0.8089
Molar Refractivity
44.4867
Polarizability
18.339567
Polar Surface Area
83.55
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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