Molecule

ID:28048

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₃N₃OS
Molecular Mass
317.44902
Exact Mass
317.15618337
Charge
0
InChI
InChI=1S/C17H23N3OS/c1-6-11-20-15(18-19-16(20)22)12(2)21-14-9-7-13(8-10-14)17(3,4)5/h6-10,12H,1,11H2,2-5H3,(H,19,22)
InChIKey
PFHSGOQCWMQWHK-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1C(Oc1ccc(cc1)C(C)(C)C)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1ccc(C(C)(C)C)cc1)C)CC=C
Calculated Properties
JChem
Acid pKa
7.7071447
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.3778925
LogD (pH = 7.4)
4.2143846
Log P
4.380496
Molar Refractivity
94.3341
Polarizability
35.85349
Polar Surface Area
39.94
Rotatable Bonds
6
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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