Molecule

ID:70698

General Information
Structure
Molecular Formula
C₆H₇BClNO₃
Molecular Mass
187.38868
Exact Mass
187.02075117
Charge
0
InChI
InChI=1S/C6H7BClNO3/c1-12-6-2-4(7(10)11)5(8)3-9-6/h2-3,10-11H,1H3
InChIKey
ONFAPGPPGOLJST-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(c(c1)B(O)O)Cl
Isomeric Smiles
c1(cc(c(cn1)Cl)B(O)O)OC
Calculated Properties
JChem
Acid pKa
8.128472
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.290785
LogD (pH = 7.4)
1.2177454
Log P
1.2918
Molar Refractivity
40.0281
Polarizability
17.14084
Polar Surface Area
62.58
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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