Molecule
ID:120295
General Information
Molecular Formula
C₂₄H₃₁N₃O₃
Molecular Mass
409.52124
Exact Mass
409.23654187
Charge
0
InChI
InChI=1S/C24H31N3O3/c1-30-23(28)19-8-2-3-9-20(19)25-24(29)27-12-6-7-16-13-17-14-18(22(16)27)15-26-11-5-4-10-21(17)26/h2-3,8-9,13,17-18,21-22H,4-7,10-12,14-15H2,1H3,(H,25,29)/t17?,18?,21-,22-/m1/s1
InChIKey
BHLCSNOXDNLSFX-ODMAOCJESA-N
Canonic Smiles
COC(=O)c1ccccc1NC(=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)Nc1c(C(=O)OC)cccc1
Calculated Properties
JChem
Acid pKa
11.777847
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.42559326
LogD (pH = 7.4)
1.6759619
Log P
3.821495
Molar Refractivity
118.5241
Polarizability
44.916946
Polar Surface Area
61.88
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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