Molecule

ID:89979

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BN₂O₃S
Molecular Mass
250.08194
Exact Mass
250.05834362
Charge
0
InChI
InChI=1S/C10H11BN2O3S/c14-9(13-10-12-4-5-17-10)7-2-1-3-8(6-7)11(15)16/h1-3,6,15-16H,4-5H2,(H,12,13,14)
InChIKey
JKXDTFJXMNWUFU-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc(c1)B(O)O)NC1=NCCS1
Isomeric Smiles
O=C(c1cccc(c1)B(O)O)NC1=NCCS1
Calculated Properties
JChem
Acid pKa
8.602097
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.4780678
LogD (pH = 7.4)
1.5406739
Log P
1.5682
Molar Refractivity
62.3551
Polarizability
25.007065
Polar Surface Area
81.92
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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