Molecule

ID:1384

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂O₆S₂
Molecular Mass
384.42734
Exact Mass
384.04497824
Charge
0
InChI
InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1
InChIKey
OHKOGUYZJXTSFX-KZFFXBSXSA-N
Canonic Smiles
O=C([C@@H](c1cscc1)C(=O)O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
Isomeric Smiles
S1[C@H]2N([C@H](C1(C)C)C(=O)O)C(=O)[C@H]2NC(=O)[C@@H](c1ccsc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0920584
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-3.1756372
LogD (pH = 7.4)
-5.9742513
Log P
0.5957988
Molar Refractivity
87.9253
Polarizability
34.58174
Polar Surface Area
124.01
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.99
LOG S
-3.73
Solubility (Water)
7.16e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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