Molecule

ID:1857

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀BNO₃S
Molecular Mass
199.0352
Exact Mass
199.04744459
Charge
0
InChI
InChI=1S/C7H10BNO3S/c10-7(9-5-8(11)12)4-6-2-1-3-13-6/h1-3,11-12H,4-5H2,(H,9,10)
InChIKey
VXAPSUDMBNWYNC-UHFFFAOYSA-N
Canonic Smiles
OB(CNC(=O)Cc1cccs1)O
Isomeric Smiles
B(O)(O)CNC(=O)Cc1cccs1
Calculated Properties
JChem
Acid pKa
15.074453
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.056
LogD (pH = 7.4)
1.056
Log P
1.056
Molar Refractivity
44.8276
Polarizability
19.007315
Polar Surface Area
69.56
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.23
LOG S
-2.96
Solubility (Water)
2.21e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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