Molecule

ID:58629

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₃S
Molecular Mass
279.31492
Exact Mass
279.06776229
Charge
0
InChI
InChI=1S/C12H13N3O3S/c1-4-15-9-8(10(16)14-12(15)19)7(11(17)18-3)5-6(2)13-9/h5H,4H2,1-3H3,(H,14,16,19)
InChIKey
KVMUIGQADKLLJJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(C)nc2c1c(=O)nc(n2CC)S
Isomeric Smiles
c1c(nc2c(c1C(=O)OC)c(=O)nc(n2CC)S)C
Calculated Properties
JChem
Acid pKa
5.881333
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.3792282
LogD (pH = 7.4)
0.51456547
Log P
1.5180023
Molar Refractivity
73.9816
Polarizability
27.319386
Polar Surface Area
71.86
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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