Molecule

ID:1835

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₅S₂
Molecular Mass
287.31216
Exact Mass
286.99221439
Charge
0
InChI
InChI=1S/C10H9NO5S2/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)
InChIKey
ZPDVRWNOCOREGF-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=O)O)Nc1sc2c(c1C(=O)O)CCSC2
Isomeric Smiles
S1Cc2c(CC1)c(c(s2)NC(=O)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.9784435
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.619708
LogD (pH = 7.4)
-4.4487977
Log P
2.36415
Molar Refractivity
67.0302
Polarizability
24.794712
Polar Surface Area
103.7
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.68
LOG S
-3.73
Solubility (Water)
5.30e-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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