Molecule

ID:43389

General Information
Structure
Molecular Formula
C₈H₉N₅OS
Molecular Mass
223.25496
Exact Mass
223.05278093
Charge
0
InChI
InChI=1S/C8H9N5OS/c9-12-7(14)4-1-2-5-6(3-4)15-8(11-5)13-10/h1-3H,9-10H2,(H,11,13)(H,12,14)
InChIKey
JTWKTGKIUURTLG-UHFFFAOYSA-N
Canonic Smiles
NNc1sc2c(n1)ccc(c2)C(=O)NN
Isomeric Smiles
c1(nc2c(s1)cc(C(=O)NN)cc2)NN
Calculated Properties
JChem
Acid pKa
3.9183962
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
0.32066303
LogD (pH = 7.4)
0.3317396
Log P
0.74352896
Molar Refractivity
59.8712
Polarizability
22.461933
Polar Surface Area
106.06
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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