Molecule

ID:42433

General Information
Structure
Molecular Formula
C₁₀H₆N₂O₄S
Molecular Mass
250.23064
Exact Mass
250.00482768
Charge
0
InChI
InChI=1S/C10H6N2O4S/c13-9-8(17-10(14)11-9)5-6-2-1-3-7(4-6)12(15)16/h1-5H,(H,11,13,14)/b8-5-
InChIKey
HWOVMANHBOBQRW-YVMONPNESA-N
Canonic Smiles
O=C1NC(=O)/C(=C/c2cccc(c2)[N+](=O)[O-])/S1
Isomeric Smiles
C\1(=C\c2cccc(c2)[N+](=O)[O-])/C(=O)NC(=O)S1
Calculated Properties
JChem
Acid pKa
7.9026146
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7882476
LogD (pH = 7.4)
1.6727928
Log P
1.7899432
Molar Refractivity
63.5457
Polarizability
23.151407
Polar Surface Area
91.99
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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