Molecule

ID:11004

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₃S
Molecular Mass
223.24836
Exact Mass
223.03031415
Charge
0
InChI
InChI=1S/C10H9NO3S/c12-9(13)5-6-15-10-11-7-3-1-2-4-8(7)14-10/h1-4H,5-6H2,(H,12,13)
InChIKey
DAPKNYUHIYHYBJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSc1nc2c(o1)cccc2
Isomeric Smiles
n1c(oc2c1cccc2)SCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.337861
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.054353
LogD (pH = 7.4)
-0.69156045
Log P
2.2435505
Molar Refractivity
55.7885
Polarizability
22.950157
Polar Surface Area
63.33
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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