Molecule

ID:86874

General Information
Structure
MolImage
Molecular Formula
C₂₆H₄₀N₂O₂
Molecular Mass
412.608
Exact Mass
412.30897853
Charge
0
InChI
InChI=1S/C26H40N2O2/c1-5-6-7-10-19-13-15-20(16-14-19)25(30)28-18-22-12-9-8-11-21(22)17-23(28)24(29)27-26(2,3)4/h13-16,21-23H,5-12,17-18H2,1-4H3,(H,27,29)/t21-,22-,23-/m0/s1
InChIKey
KGBQKUKUEVMJHQ-VABKMULXSA-N
Canonic Smiles
CCCCCc1ccc(cc1)C(=O)N1C[C@@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Isomeric Smiles
N1([C@H](C(=O)NC(C)(C)C)C[C@H]2[C@H](C1)CCCC2)C(=O)c1ccc(cc1)CCCCC
Calculated Properties
JChem
Acid pKa
15.331688
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.6513357
LogD (pH = 7.4)
5.6513367
Log P
5.6513367
Molar Refractivity
123.2914
Polarizability
47.82796
Polar Surface Area
49.41
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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