Molecule

ID:115199

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₂S
Molecular Mass
291.36868
Exact Mass
291.1041478
Charge
0
InChI
InChI=1S/C14H17N3O2S/c1-10-2-4-11(5-3-10)6-15-13(19)8-17-12(9-18)7-16-14(17)20/h2-5,7,18H,6,8-9H2,1H3,(H,15,19)(H,16,20)
InChIKey
UUIHQSVMYWCVQO-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(n1CC(=O)NCc1ccc(cc1)C)S
Isomeric Smiles
n1(c(ncc1CO)S)CC(=O)NCc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
7.956115
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.0587093
LogD (pH = 7.4)
1.0379624
Log P
1.1411717
Molar Refractivity
80.5433
Polarizability
30.757357
Polar Surface Area
67.15
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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