Molecule

ID:32697

General Information
Structure
Molecular Formula
C₈H₁₀BClO₃
Molecular Mass
200.4272
Exact Mass
200.04115226
Charge
0
InChI
InChI=1S/C8H10BClO3/c1-2-13-8-5-6(10)3-4-7(8)9(11)12/h3-5,11-12H,2H2,1H3
InChIKey
NIWJJDHZRLYASL-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(Cl)ccc1B(O)O
Isomeric Smiles
c1(c(cc(cc1)Cl)OCC)B(O)O
Calculated Properties
JChem
Acid pKa
8.397275
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2470531
LogD (pH = 7.4)
2.2061703
Log P
2.2476
Molar Refractivity
46.6201
Polarizability
19.799107
Polar Surface Area
49.69
Rotatable Bonds
3
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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