Molecule

ID:38726

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₀N₂O₆
Molecular Mass
454.5155
Exact Mass
454.21038669
Charge
0
InChI
InChI=1S/C25H30N2O6/c1-25(2,3)33-23(30)26-14-8-13-21(22(28)29)27-24(31)32-15-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,20-21H,8,13-15H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)/t21-/m0/s1
InChIKey
JOOIZTMAHNLNHE-NRFANRHFSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)CCCNC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C([C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)CCNC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.521719
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.9901605
LogD (pH = 7.4)
0.5921602
Log P
3.9609451
Molar Refractivity
122.1613
Polarizability
48.794235
Polar Surface Area
113.96
Rotatable Bonds
11
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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