Molecule

ID:25176

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₃S
Molecular Mass
223.24836
Exact Mass
223.03031415
Charge
0
InChI
InChI=1S/C10H9NO3S/c12-10(13)6-14-5-9-11-7-3-1-2-4-8(7)15-9/h1-4H,5-6H2,(H,12,13)
InChIKey
RQFMQUWXKKGYMC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COCc1nc2c(s1)cccc2
Isomeric Smiles
n1c(sc2c1cccc2)COCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9650102
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.006644959
LogD (pH = 7.4)
-1.6405975
Log P
1.5403982
Molar Refractivity
54.1074
Polarizability
22.374016
Polar Surface Area
59.42
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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