Molecule

ID:40638

General Information
Structure
MolImage
Molecular Formula
C₉H₅NO₄S
Molecular Mass
223.2053
Exact Mass
222.99392865
Charge
0
InChI
InChI=1S/C9H5NO4S/c11-9(12)8-4-5-3-6(10(13)14)1-2-7(5)15-8/h1-4H,(H,11,12)
InChIKey
ZGSMHACHDULBBY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(s1)ccc(c2)[N+](=O)[O-]
Isomeric Smiles
c1(ccc2c(c1)cc(s2)C(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.3188908
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.41436407
LogD (pH = 7.4)
-0.84275365
Log P
2.579277
Molar Refractivity
53.7631
Polarizability
20.787561
Polar Surface Area
83.12
Rotatable Bonds
2
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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