Molecule

ID:2805

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₆S
Molecular Mass
271.24656
Exact Mass
271.01505801
Charge
0
InChI
InChI=1S/C10H9NO6S/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
SNNOZMNTPOIDSI-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=O)O)Nc1sc2c(c1C(=O)O)CCOC2
Isomeric Smiles
O1Cc2c(CC1)c(c(s2)NC(=O)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.836579
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-3.5825217
LogD (pH = 7.4)
-5.3434415
Log P
1.4726758
Molar Refractivity
60.8986
Polarizability
22.520704
Polar Surface Area
112.93
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.22
LOG S
-3.17
Solubility (Water)
1.84e-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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