Molecule

ID:26618

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈N₂OS
Molecular Mass
356.52482
Exact Mass
356.19223453
Charge
0
InChI
InChI=1S/C21H28N2OS/c1-13-5-7-14(8-6-13)12-23-20(24)18-16-10-9-15(21(2,3)4)11-17(16)25-19(18)22/h5-8,15H,9-12,22H2,1-4H3,(H,23,24)
InChIKey
AWZQZWASYVJWOH-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)CNC(=O)c1c(N)sc2c1CCC(C2)C(C)(C)C
Isomeric Smiles
c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)NCc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
15.820415
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.9563146
LogD (pH = 7.4)
5.9563165
Log P
5.9563165
Molar Refractivity
106.2466
Polarizability
39.991314
Polar Surface Area
55.12
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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