Molecule

ID:27291

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂OS
Molecular Mass
246.32806
Exact Mass
246.08268408
Charge
0
InChI
InChI=1S/C13H14N2OS/c1-8-3-5-10(6-4-8)12-9(2)17-7-11(12)13(16)15-14/h3-7H,14H2,1-2H3,(H,15,16)
InChIKey
GOFAEMWYFMPWRB-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1csc(c1c1ccc(cc1)C)C
Isomeric Smiles
c1(c(c(sc1)C)c1ccc(cc1)C)C(=O)NN
Calculated Properties
JChem
Acid pKa
15.002924
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1136432
LogD (pH = 7.4)
3.1143508
Log P
3.1143599
Molar Refractivity
71.96
Polarizability
27.721865
Polar Surface Area
55.12
Rotatable Bonds
2
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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