Molecule

ID:120296

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₅N₃O₃
Molecular Mass
437.5744
Exact Mass
437.267842
Charge
0
InChI
InChI=1S/C26H35N3O3/c1-32-25(30)22(14-18-8-3-2-4-9-18)27-26(31)29-13-7-10-19-15-20-16-21(24(19)29)17-28-12-6-5-11-23(20)28/h2-4,8-9,15,20-24H,5-7,10-14,16-17H2,1H3,(H,27,31)/t20?,21?,22-,23+,24+/m0/s1
InChIKey
YEWKVMBYNZAGPX-AXHJKWHWSA-N
Canonic Smiles
COC(=O)[C@@H](NC(=O)N1CCCC2=C[C@@H]3C[C@H]([C@H]12)CN1CCCC[C@H]31)Cc1ccccc1
Isomeric Smiles
C(=O)(N1[C@@H]2C(=C[C@H]3[C@@H]4N(C[C@@H]2C3)CCCC4)CCC1)N[C@H](C(=O)OC)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
14.490115
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.3964955
LogD (pH = 7.4)
0.8538518
Log P
2.9994175
Molar Refractivity
124.907
Polarizability
48.63852
Polar Surface Area
61.88
Rotatable Bonds
5
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
No Data Available
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Molecule Details
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References
Bioactivity
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