Molecule

ID:101562

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃OS
Molecular Mass
235.30542
Exact Mass
235.07793305
Charge
0
InChI
InChI=1S/C11H13N3OS/c1-7-3-4-8(2)14(7)9-5-6-16-10(9)11(15)13-12/h3-6H,12H2,1-2H3,(H,13,15)
InChIKey
OJPXCOCLYNNCHS-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1sccc1n1c(C)ccc1C
Isomeric Smiles
c1(c(C(=O)NN)scc1)n1c(ccc1C)C
Calculated Properties
JChem
Acid pKa
14.840547
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.0510169
LogD (pH = 7.4)
1.0516914
Log P
1.0517
Molar Refractivity
76.5622
Polarizability
24.755424
Polar Surface Area
60.05
Rotatable Bonds
1
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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