Molecule
ID:36152
General Information
Molecular Formula
C₁₁H₉NO₂S
Molecular Mass
219.25966
Exact Mass
219.03539953
Charge
0
InChI
InChI=1S/C11H9NO2S/c13-11(14)7-5-6(7)10-12-8-3-1-2-4-9(8)15-10/h1-4,6-7H,5H2,(H,13,14)
InChIKey
QENQUKIOSLLIGG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC1c1nc2c(s1)cccc2
Isomeric Smiles
c1(C2C(C2)C(=O)O)nc2c(s1)cccc2
Calculated Properties
JChem
Acid pKa
4.442646
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1425025
LogD (pH = 7.4)
-0.6190079
Log P
2.2390773
Molar Refractivity
55.2085
Polarizability
22.773014
Polar Surface Area
50.19
Rotatable Bonds
2
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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