Molecule

ID:74529

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₄S
Molecular Mass
202.18784
Exact Mass
202.00482768
Charge
0
InChI
InChI=1S/C6H6N2O4S/c1-12-6(9)3-2-4(8(10)11)13-5(3)7/h2H,7H2,1H3
InChIKey
OVLUSSXPOANNKZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(sc1N)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(s1)N)C(=O)OC)[O-]
Calculated Properties
JChem
Acid pKa
15.208437
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.850215
LogD (pH = 7.4)
1.850215
Log P
1.850215
Molar Refractivity
45.534
Polarizability
16.737673
Polar Surface Area
98.14
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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