Molecule

ID:85753

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₂NaO₃S₂
Molecular Mass
252.24597
Exact Mass
251.96392831
Charge
0
InChI
InChI=1S/C7H6N2O3S2.Na/c10-14(11,12)4-1-2-5-6(3-4)9-7(13)8-5;/h1-3H,(H2,8,9,13)(H,10,11,12);/q;+1/p-1
InChIKey
AMZPPWFHMNMIEI-UHFFFAOYSA-M
Canonic Smiles
Sc1[nH]c2c(n1)cc(cc2)S(=O)(=O)[O-].[Na+]
Isomeric Smiles
S(=O)(=O)(c1cc2c(cc1)[nH]c(n2)S)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
-3.3662825
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1669711
LogD (pH = 7.4)
-1.4191649
Log P
-1.3863406
Molar Refractivity
51.9524
Polarizability
22.227524
Polar Surface Area
85.88
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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