Molecule

ID:76905

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O₄S
Molecular Mass
271.29292
Exact Mass
271.06267691
Charge
0
InChI
InChI=1S/C10H13N3O4S/c1-5(14)7(6-4-18-9(11)12-6)13-17-10(2,3)8(15)16/h4H,1-3H3,(H2,11,12)(H,15,16)
InChIKey
RMRSSSLHJBABQA-UHFFFAOYSA-N
Canonic Smiles
CC(=O)/C(=N\OC(C(=O)O)(C)C)/c1csc(n1)N
Isomeric Smiles
n1c(scc1/C(=N/OC(C)(C)C(=O)O)/C(=O)C)N
Calculated Properties
JChem
Acid pKa
2.8624885
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-0.30756137
LogD (pH = 7.4)
-1.7521397
Log P
0.8959397
Molar Refractivity
64.4127
Polarizability
24.352835
Polar Surface Area
114.87
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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