Molecule

ID:116393

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃OS
Molecular Mass
235.30542
Exact Mass
235.07793305
Charge
0
InChI
InChI=1S/C11H13N3OS/c1-7(2)16-9-5-3-8(4-6-9)10-13-14-11(12)15-10/h3-7H,1-2H3,(H2,12,14)
InChIKey
LRBSZOHCUQCPOK-UHFFFAOYSA-N
Canonic Smiles
CC(Sc1ccc(cc1)c1nnc(o1)N)C
Isomeric Smiles
o1c(nnc1N)c1ccc(SC(C)C)cc1
Calculated Properties
JChem
Acid pKa
12.931669
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0288239
LogD (pH = 7.4)
2.028823
Log P
2.028824
Molar Refractivity
78.2836
Polarizability
25.416245
Polar Surface Area
64.94
Rotatable Bonds
3
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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