Molecule

ID:58638

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇N₃OS
Molecular Mass
311.40138
Exact Mass
311.10923318
Charge
0
InChI
InChI=1S/C17H17N3OS/c1-9-6-5-7-13(12(9)4)20-15-14(16(21)19-17(20)22)10(2)8-11(3)18-15/h5-8H,1-4H3,(H,19,21,22)
InChIKey
XLQAFQIWUJOMKR-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(n1)n(c(nc2=O)S)c1cccc(c1C)C
Isomeric Smiles
c1c(nc2c(c1C)c(=O)nc(n2c1cccc(c1C)C)S)C
Calculated Properties
JChem
Acid pKa
6.0978656
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.239335
LogD (pH = 7.4)
3.4165225
Log P
4.255833
Molar Refractivity
91.2856
Polarizability
34.020092
Polar Surface Area
45.56
Rotatable Bonds
0
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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