Molecule

ID:53367

General Information
Structure
Molecular Formula
C₁₂H₁₃N₃O₄S
Molecular Mass
295.31432
Exact Mass
295.06267691
Charge
0
InChI
InChI=1S/C12H13N3O4S/c1-4-19-11(18)7-8(16)6-5-13-12(20-3)14-9(6)15(2)10(7)17/h5,16H,4H2,1-3H3
InChIKey
DYADCDHHJJBFRO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(O)c2cnc(nc2n(c1=O)C)SC
Isomeric Smiles
n1c(nc2c(c1)c(O)c(c(=O)n2C)C(=O)OCC)SC
Calculated Properties
JChem
Acid pKa
3.9549928
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.5303943
LogD (pH = 7.4)
-1.7273163
Log P
1.0088903
Molar Refractivity
75.5621
Polarizability
28.139284
Polar Surface Area
92.62
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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