Molecule

ID:120294

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₁N₃O₃
Molecular Mass
409.52124
Exact Mass
409.23654187
Charge
0
InChI
InChI=1S/C24H31N3O3/c1-30-23(28)16-7-9-20(10-8-16)25-24(29)27-12-4-5-17-13-18-14-19(22(17)27)15-26-11-3-2-6-21(18)26/h7-10,13,18-19,21-22H,2-6,11-12,14-15H2,1H3,(H,25,29)/t18?,19?,21-,22-/m1/s1
InChIKey
WIYNFUFUYYASSK-SLMMIHQXSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)NC(=O)N1CCCC2=C[C@@H]3C[C@H]([C@H]12)CN1CCCC[C@H]31
Isomeric Smiles
C(=O)(N1[C@@H]2C(=C[C@H]3[C@@H]4N(C[C@@H]2C3)CCCC4)CCC1)Nc1ccc(C(=O)OC)cc1
Calculated Properties
JChem
Acid pKa
12.602018
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.22441623
LogD (pH = 7.4)
1.0259339
Log P
3.1714952
Molar Refractivity
118.5241
Polarizability
44.914974
Polar Surface Area
61.88
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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