Molecule

ID:116516

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O₂S
Molecular Mass
279.35798
Exact Mass
279.1041478
Charge
0
InChI
InChI=1S/C13H17N3O2S/c1-18-11-4-2-10(3-5-11)16-7-9(6-12(16)17)8-19-13(14)15/h2-5,9H,6-8H2,1H3,(H3,14,15)
InChIKey
JDEWAAYFRXLRSX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N1CC(CC1=O)CSC(=N)N
Isomeric Smiles
N1(C(=O)CC(C1)CSC(=N)N)c1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4720684
LogD (pH = 7.4)
-1.4050282
Log P
0.9424645
Molar Refractivity
86.4641
Polarizability
29.321457
Polar Surface Area
79.41
Rotatable Bonds
5
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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