Molecule

ID:43403

General Information
Structure
Molecular Formula
C₁₃H₁₄N₂OS
Molecular Mass
246.32806
Exact Mass
246.08268408
Charge
0
InChI
InChI=1S/C13H14N2OS/c1-3-10-4-6-11(7-5-10)15-13-14-8-12(17-13)9(2)16/h4-8H,3H2,1-2H3,(H,14,15)
InChIKey
QYELBLGFCXDABS-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)Nc1ncc(s1)C(=O)C
Isomeric Smiles
c1(sc(cn1)C(=O)C)Nc1ccc(cc1)CC
Calculated Properties
JChem
Acid pKa
12.890803
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.404186
LogD (pH = 7.4)
3.4042888
Log P
3.4042914
Molar Refractivity
69.055
Polarizability
26.1883
Polar Surface Area
41.99
Rotatable Bonds
4
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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