Molecule

ID:37360

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆N₂O₃S₂
Molecular Mass
266.29624
Exact Mass
265.98198406
Charge
0
InChI
InChI=1S/C10H6N2O3S2/c13-9-8(17-10(16)11-9)5-6-1-3-7(4-2-6)12(14)15/h1-5H,(H,11,13,16)/b8-5+
InChIKey
FRWNAQDBODEVAL-VMPITWQZSA-N
Canonic Smiles
O=C1N=C(S/C/1=C/c1ccc(cc1)[N+](=O)[O-])S
Isomeric Smiles
C\1(=C/c2ccc(cc2)[N+](=O)[O-])/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.5845838
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4556863
LogD (pH = 7.4)
1.6141235
Log P
2.6709583
Molar Refractivity
68.9902
Polarizability
25.695297
Polar Surface Area
72.57
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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