Molecule

ID:339

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₂O₆S₂
Molecular Mass
396.43804
Exact Mass
396.04497824
Charge
0
InChI
InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1
InChIKey
XIURVHNZVLADCM-IUODEOHRSA-N
Canonic Smiles
CC(=O)OCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)Cc1cccs1
Isomeric Smiles
S1[C@H]2N(C(=O)[C@H]2NC(=O)Cc2sccc2)C(=C(C1)COC(=O)C)C(=O)O
Calculated Properties
Provided by Enamine
CLogP
-0.28
H Donor
2
Polar Surface Area
113.01
Rotatable Bonds
7
JChem
Polar Surface Area
113.01
H Donor
2
H Acceptors
5
Rotatable Bonds
7
Lipinski's Rule of Five
true
Log P
0.02
LogD (pH = 5.5)
-2.04
LogD (pH = 7.4)
-3.38
Acid pKa
3.43
Molar Refractivity
93.79
Polarizability
36.27
LOG S
-3.81
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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