Molecule

ID:65752

General Information
Structure
Molecular Formula
C₁₀H₁₃N₃O₂S
Molecular Mass
239.29412
Exact Mass
239.07284767
Charge
0
InChI
InChI=1S/C10H13N3O2S/c1-3-15-8(14)5-4-7-6-12-10(16-2)13-9(7)11/h4-6H,3H2,1-2H3,(H2,11,12,13)/b5-4+
InChIKey
MTNLADVXCOTFLC-SNAWJCMRSA-N
Canonic Smiles
CCOC(=O)/C=C/c1cnc(nc1N)SC
Isomeric Smiles
n1c(nc(c(c1)/C=C/C(=O)OCC)N)SC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7120373
LogD (pH = 7.4)
2.015303
Log P
2.021146
Molar Refractivity
66.9607
Polarizability
24.420511
Polar Surface Area
78.1
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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