Molecule

ID:6213

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BN₂O₃S₂
Molecular Mass
272.15212
Exact Mass
272.04606469
Charge
0
InChI
InChI=1S/C9H13BN2O3S2/c1-3-4-17(14,15)12-10(13)8-5-7(2)16-9(8)6-11-12/h5-6,13H,3-4H2,1-2H3
InChIKey
TVXLILKNSPCVRB-UHFFFAOYSA-N
Canonic Smiles
CCCS(=O)(=O)N1N=Cc2c(B1O)cc(s2)C
Isomeric Smiles
s1c(C)cc2c1C=NN(B2O)S(=O)(=O)CCC
Calculated Properties
JChem
Acid pKa
6.091193
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5963227
LogD (pH = 7.4)
0.41090983
Log P
1.695
Molar Refractivity
62.8516
Polarizability
27.416456
Polar Surface Area
72.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.31
LOG S
-3.38
Solubility (Water)
1.15e-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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