Molecule

ID:67734

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃BN₂O₄S
Molecular Mass
316.14002
Exact Mass
316.06890831
Charge
0
InChI
InChI=1S/C14H13BN2O4S/c1-10-4-6-11(7-5-10)22(20,21)17-9-13(15(18)19)12-3-2-8-16-14(12)17/h2-9,18-19H,1H3
InChIKey
ZJMVMHYCONCGCX-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)n1cc(c2c1nccc2)B(O)O
Isomeric Smiles
c12c(cccn1)c(cn2S(=O)(=O)c1ccc(C)cc1)B(O)O
Calculated Properties
JChem
Acid pKa
8.329997
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.563756
LogD (pH = 7.4)
2.5163949
Log P
2.5644
Molar Refractivity
77.5472
Polarizability
32.680992
Polar Surface Area
92.42
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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