Molecule

ID:35981

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃OS
Molecular Mass
275.36928
Exact Mass
275.10923318
Charge
0
InChI
InChI=1S/C14H17N3OS/c1-10(18)15-11-4-6-12(7-5-11)17-9-8-14(2,3)16-13(17)19/h4-9H,1-3H3,(H,15,18)(H,16,19)
InChIKey
VCFWDRPTUMGCQZ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1)N1C=CC(N=C1S)(C)C
Isomeric Smiles
C1(=NC(C=CN1c1ccc(NC(=O)C)cc1)(C)C)S
Calculated Properties
JChem
Acid pKa
6.8192787
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5685053
LogD (pH = 7.4)
2.1409502
Log P
2.6272597
Molar Refractivity
82.177
Polarizability
30.227606
Polar Surface Area
44.7
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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