Molecule

ID:33616

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₄S
Molecular Mass
245.25564
Exact Mass
245.04702685
Charge
0
InChI
InChI=1S/C8H11N3O4S/c1-11(2)8(14)7-9-5(10-15-7)3-16-4-6(12)13/h3-4H2,1-2H3,(H,12,13)
InChIKey
FQMCCEJYKZWARA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSCc1noc(n1)C(=O)N(C)C
Isomeric Smiles
c1(nc(no1)CSCC(=O)O)C(=O)N(C)C
Calculated Properties
JChem
Acid pKa
3.3626888
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.4423428
LogD (pH = 7.4)
-3.7750552
Log P
-0.3168952
Molar Refractivity
58.3599
Polarizability
21.339008
Polar Surface Area
96.53
Rotatable Bonds
5
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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