Molecule

ID:1224

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₄O₆S₂
Molecular Mass
410.42486
Exact Mass
410.03547619
Charge
0
InChI
InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1
InChIKey
UNJFKXSSGBWRBZ-BJCIPQKHSA-N
Canonic Smiles
OC(=O)C/C=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC=C2C(=O)O)/c1csc(n1)N
Isomeric Smiles
[C@@H]12N(C(=CCS1)C(=O)O)C(=O)[C@H]2NC(=O)/C(=C\CC(=O)O)/c1csc(n1)N
Calculated Properties
JChem
Acid pKa
2.9868503
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-3.8269622
LogD (pH = 7.4)
-6.7946153
Log P
-1.4103966
Molar Refractivity
97.0238
Polarizability
36.321697
Polar Surface Area
162.92
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.31
LOG S
-3.77
Solubility (Water)
7.05e-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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