Molecule

ID:88665

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈BNO₄S
Molecular Mass
283.15162
Exact Mass
283.10495946
Charge
0
InChI
InChI=1S/C12H18BNO4S/c15-13(16)10-6-8-12(9-7-10)19(17,18)14-11-4-2-1-3-5-11/h6-9,11,14-16H,1-5H2
InChIKey
XYWYVMPPDKSUFJ-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)S(=O)(=O)NC1CCCCC1)O
Isomeric Smiles
B(c1ccc(cc1)S(=O)(=O)NC1CCCCC1)(O)O
Calculated Properties
JChem
Acid pKa
8.442488
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.1041088
LogD (pH = 7.4)
2.0671692
Log P
2.1046
Molar Refractivity
68.6723
Polarizability
29.151363
Polar Surface Area
86.63
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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