Molecule
ID:82837
General Information
Molecular Formula
C₁₅H₁₇N₃O₂S
Molecular Mass
303.37938
Exact Mass
303.1041478
Charge
0
InChI
InChI=1S/C15H17N3O2S/c1-10(2)17-9-12(13(16)21)14(19)18(15(17)20)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H2,16,21)
InChIKey
ZEFAEYFGHMWLLI-UHFFFAOYSA-N
Canonic Smiles
CC(n1cc(C(=S)N)c(=O)n(c1=O)Cc1ccccc1)C
Isomeric Smiles
n1(c(=O)n(C(C)C)cc(c1=O)C(=S)N)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
11.036778
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7600873
LogD (pH = 7.4)
1.7601756
Log P
1.7600873
Molar Refractivity
85.4301
Polarizability
32.91909
Polar Surface Area
66.64
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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