Molecule

ID:1231

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₄S₂
Molecular Mass
273.32864
Exact Mass
273.01294984
Charge
0
InChI
InChI=1S/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)
InChIKey
JNYSEDHQJCOWQU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC(=O)C(SC(=O)c1cccs1)C
Isomeric Smiles
S(C(C(=O)NCC(=O)O)C)C(=O)c1sccc1
Calculated Properties
JChem
Acid pKa
3.5625303
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.6571204
LogD (pH = 7.4)
-2.081386
Log P
1.2743641
Molar Refractivity
64.7985
Polarizability
25.087175
Polar Surface Area
83.47
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.29
LOG S
-3.11
Solubility (Water)
2.11e-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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