Molecule
ID:123702
General Information
Molecular Formula
C₁₀H₉NO₃S
Molecular Mass
223.24836
Exact Mass
223.03031415
Charge
0
InChI
InChI=1S/C10H9NO3S/c12-9(13)5-6-11-10(14)7-3-1-2-4-8(7)15-11/h1-4H,5-6H2,(H,12,13)
InChIKey
SXQUSVVYDTZILU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1sc2c(c1=O)cccc2
Isomeric Smiles
n1(c(=O)c2c(s1)cccc2)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7057946
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.49660414
LogD (pH = 7.4)
-2.0065253
Log P
1.2966044
Molar Refractivity
55.1892
Polarizability
21.565735
Polar Surface Area
57.61
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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