Molecule

ID:43616

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₄S
Molecular Mass
252.24652
Exact Mass
252.02047775
Charge
0
InChI
InChI=1S/C10H8N2O4S/c1-16-10(13)9-8(11)6-3-2-5(12(14)15)4-7(6)17-9/h2-4H,11H2,1H3
InChIKey
AVWYTSRBVOQDRA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sc2c(c1N)ccc(c2)[N+](=O)[O-]
Isomeric Smiles
c1c(cc2c(c1)c(c(s2)C(=O)OC)N)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7462451
LogD (pH = 7.4)
2.7462451
Log P
2.7462451
Molar Refractivity
63.2326
Polarizability
24.005253
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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