Molecule

ID:26716

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₂OS
Molecular Mass
300.4185
Exact Mass
300.12963427
Charge
0
InChI
InChI=1S/C17H20N2OS/c18-16-15(13-9-5-2-6-10-14(13)21-16)17(20)19-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11,18H2,(H,19,20)
InChIKey
GMNBFHFRZUGTDM-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(N)sc2c1CCCCC2)NCc1ccccc1
Isomeric Smiles
c1(c(sc2c1CCCCC2)N)C(=O)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
15.812533
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.568808
LogD (pH = 7.4)
4.5688095
Log P
4.5688095
Molar Refractivity
87.6331
Polarizability
32.702446
Polar Surface Area
55.12
Rotatable Bonds
3
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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