Molecule

ID:57792

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₃S
Molecular Mass
229.25624
Exact Mass
229.05211223
Charge
0
InChI
InChI=1S/C8H11N3O3S/c1-3-5-10-11-8(15-5)9-6(12)7(13)14-4-2/h3-4H2,1-2H3,(H,9,11,12)
InChIKey
WHMNFSRXURXQLR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)Nc1nnc(s1)CC
Isomeric Smiles
c1(sc(nn1)CC)NC(=O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.519435
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1894418
LogD (pH = 7.4)
1.1863604
Log P
1.1894823
Molar Refractivity
56.1057
Polarizability
20.394512
Polar Surface Area
81.18
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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