Molecule

ID:30474

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₄S
Molecular Mass
225.22118
Exact Mass
225.00957871
Charge
0
InChI
InChI=1S/C9H7NO4S/c11-8(12)4-10-5-1-2-15-7(5)3-6(10)9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)
InChIKey
YXVMKEDJPPRREX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(cc2c1ccs2)C(=O)O
Isomeric Smiles
n1(c(cc2c1ccs2)C(=O)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.514338
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4823326
LogD (pH = 7.4)
-4.6631913
Log P
1.2377993
Molar Refractivity
52.1494
Polarizability
20.812222
Polar Surface Area
79.53
Rotatable Bonds
3
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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