Molecule

ID:26757

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂OS
Molecular Mass
246.32806
Exact Mass
246.08268408
Charge
0
InChI
InChI=1S/C13H14N2OS/c1-9(10-5-3-2-4-6-10)15-13(16)11-7-8-17-12(11)14/h2-9H,14H2,1H3,(H,15,16)
InChIKey
QCIQXJAIOMLEHI-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccccc1)NC(=O)c1ccsc1N
Isomeric Smiles
c1(C(=O)NC(c2ccccc2)C)c(scc1)N
Calculated Properties
JChem
Acid pKa
15.620672
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.956121
LogD (pH = 7.4)
2.9561222
Log P
2.9561224
Molar Refractivity
70.0306
Polarizability
26.231493
Polar Surface Area
55.12
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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