Molecule

ID:35974

General Information
Structure
Molecular Formula
C₁₆H₂₂N₂OS
Molecular Mass
290.42368
Exact Mass
290.14528433
Charge
0
InChI
InChI=1S/C16H22N2OS/c1-4-5-12-19-14-8-6-13(7-9-14)18-11-10-16(2,3)17-15(18)20/h6-11H,4-5,12H2,1-3H3,(H,17,20)
InChIKey
ODRXMJMWKJYZNR-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1)N1C=CC(N=C1S)(C)C
Isomeric Smiles
C1(=NC(C=CN1c1ccc(cc1)OCCCC)(C)C)S
Calculated Properties
JChem
Acid pKa
6.816024
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.4525547
LogD (pH = 7.4)
4.1129055
Log P
4.5721703
Molar Refractivity
87.6508
Polarizability
33.400955
Polar Surface Area
24.83
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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