Molecule

ID:37369

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇NO₃S₂
Molecular Mass
265.30818
Exact Mass
264.98673509
Charge
0
InChI
InChI=1S/C11H7NO3S2/c13-10-9(17-11(16)12-10)4-6-1-2-7-8(3-6)15-5-14-7/h1-4H,5H2,(H,12,13,16)/b9-4+
InChIKey
NGCBEAPNPMOYEM-RUDMXATFSA-N
Canonic Smiles
SC1=NC(=O)/C(=C\c2ccc3c(c2)OCO3)/S1
Isomeric Smiles
C\1(=C/c2cc3c(cc2)OCO3)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.713616
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1656804
LogD (pH = 7.4)
1.3116677
Log P
2.3542075
Molar Refractivity
68.4366
Polarizability
26.279467
Polar Surface Area
47.89
Rotatable Bonds
1
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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