Molecule

ID:33613

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₄O₃S₂
Molecular Mass
258.27754
Exact Mass
257.98813207
Charge
0
InChI
InChI=1S/C7H6N4O3S2/c1-3-9-10-7(16-3)15-2-4-8-5(6(12)13)14-11-4/h2H2,1H3,(H,12,13)
InChIKey
OHZRLHPWMKQTPJ-UHFFFAOYSA-N
Canonic Smiles
Cc1nnc(s1)SCc1noc(n1)C(=O)O
Isomeric Smiles
c1(nc(no1)CSc1sc(nn1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.51999
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.1925023
LogD (pH = 7.4)
-2.8747342
Log P
0.69456816
Molar Refractivity
59.6825
Polarizability
21.330162
Polar Surface Area
102.0
Rotatable Bonds
4
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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