Molecule

ID:4949

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇NO₅S
Molecular Mass
253.23128
Exact Mass
253.00449333
Charge
0
InChI
InChI=1S/C10H7NO5S/c12-6(13)4-16-7-5-2-1-3-11-9(5)17-8(7)10(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
InChIKey
JGZSWLHKOMFYHS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc2c(c1OCC(=O)O)cccn2
Isomeric Smiles
c1ccnc2c1c(c(s2)C(=O)O)OCC(=O)O
Calculated Properties
JChem
Acid pKa
3.3602757
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.9664767
LogD (pH = 7.4)
-5.044622
Log P
1.1093947
Molar Refractivity
56.7819
Polarizability
22.357
Polar Surface Area
96.72
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.76
LOG S
-3.14
Solubility (Water)
1.82e-01 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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