Molecule
ID:14700
General Information
Molecular Formula
C₁₂H₇NO₂S
Molecular Mass
229.25448
Exact Mass
229.01974947
Charge
0
InChI
InChI=1S/C12H7NO2S/c14-12(15)10-6-8-5-7-3-1-2-4-9(7)13-11(8)16-10/h1-6H,(H,14,15)
InChIKey
FSEPCRFINOFJMC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(s1)nc1c(c2)cccc1
Isomeric Smiles
c12c(nc3c(c1)cccc3)sc(c2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0431437
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0240067
LogD (pH = 7.4)
-0.24968147
Log P
2.2170463
Molar Refractivity
60.3123
Polarizability
24.793982
Polar Surface Area
50.19
Rotatable Bonds
1
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
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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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