Molecule
ID:26577
General Information
Molecular Formula
C₂₁H₂₈N₂O₂S
Molecular Mass
372.52422
Exact Mass
372.18714915
Charge
0
InChI
InChI=1S/C21H28N2O2S/c1-5-21(2,3)13-9-10-16-17(11-13)26-19(22)18(16)20(24)23-14-7-6-8-15(12-14)25-4/h6-8,12-13H,5,9-11,22H2,1-4H3,(H,23,24)
InChIKey
YHBIABXWMLATQH-UHFFFAOYSA-N
Canonic Smiles
CCC(C1CCc2c(C1)sc(c2C(=O)Nc1cccc(c1)OC)N)(C)C
Isomeric Smiles
c1(c(sc2c1CCC(C2)C(CC)(C)C)N)C(=O)Nc1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
11.420357
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
6.0228844
LogD (pH = 7.4)
6.022848
Log P
6.0228877
Molar Refractivity
109.2154
Polarizability
40.93349
Polar Surface Area
64.35
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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