Molecule
ID:122558
General Information
Molecular Formula
C₁₄H₁₁NO₄S
Molecular Mass
289.30644
Exact Mass
289.04087884
Charge
0
InChI
InChI=1S/C14H11NO4S/c16-11-5-7(12-2-1-3-20-12)4-10-8(11)6-9(14(18)19)13(17)15-10/h1-3,6-7H,4-5H2,(H,15,17)(H,18,19)
InChIKey
XXRSTNYEZLKPOJ-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(Cc2c1cc(C(=O)O)c(=O)[nH]2)c1cccs1
Isomeric Smiles
c1(c(=O)[nH]c2c(c1)C(=O)CC(c1sccc1)C2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6377583
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.63959605
LogD (pH = 7.4)
-2.1102872
Log P
1.2193252
Molar Refractivity
73.8472
Polarizability
27.356108
Polar Surface Area
83.47
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
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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