Molecule

ID:3754

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₄S₂
Molecular Mass
340.41784
Exact Mass
340.055149
Charge
0
InChI
InChI=1S/C14H16N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13,16H,5,7H2,1H3,(H,15,18)(H,19,20)/t10-,13-/m1/s1
InChIKey
SFVACKBZMIZHCK-ZWNOBZJWSA-N
Canonic Smiles
O=C[C@H]([C@H]1SCC(=C(N1)C(=O)O)C)NC(=O)Cc1cccs1
Isomeric Smiles
S1CC(=C(C(=O)O)N[C@H]1[C@@H](C=O)NC(=O)Cc1cccs1)C
Calculated Properties
JChem
Acid pKa
3.8889294
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.75244665
LogD (pH = 7.4)
-2.3553152
Log P
0.8640144
Molar Refractivity
85.0202
Polarizability
32.547752
Polar Surface Area
95.5
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.12
LOG S
-3.92
Solubility (Water)
4.11e-02 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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