Molecule

ID:133054

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇N₂NaO₃S₂
Molecular Mass
302.30465
Exact Mass
301.97957838
Charge
0
InChI
InChI=1S/C11H8N2O3S2.Na/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16;/h1-3,7,14H,4H2,(H,15,16);/q;+1/p-1/t7-;/m1./s1
InChIKey
LILQLBIQROYWIA-OGFXRTJISA-M
Canonic Smiles
[O-]C(=O)[C@H]1CSC(=N1)c1nc2c(s1)cc(cc2)O.[Na+]
Isomeric Smiles
c1cc2c(cc1O)sc(n2)C1=N[C@H](CS1)C(=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
3.5799313
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.32159984
LogD (pH = 7.4)
-1.1173017
Log P
2.2406247
Molar Refractivity
78.7628
Polarizability
27.127092
Polar Surface Area
85.61
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
No Data Available
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Molecule Details
References
Bioactivity
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