Molecule

ID:135511

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₅NO₆
Molecular Mass
416.41172825
Exact Mass
416.17864177
Charge
0
InChI
InChI=1S/C23H25NO6/c1-23(2,3)30-20(25)12-19(21(26)27)24-22(28)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,26,27)/t19-/m1/s1/i12+1,19+1,20+1,21+1,24+1
InChIKey
FODJWPHPWBKDON-YHPYBGJVSA-N
Canonic Smiles
O=C([15NH][13C@@H]([13C](=O)O)[13CH2][13C](=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
CC(C)(C)O[13C](=O)[13CH2][13C@H]([13C](=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
Calculated Properties
JChem
Acid pKa
3.7465017
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8494807
LogD (pH = 7.4)
0.31722215
Log P
3.603359
Molar Refractivity
109.1872
Polarizability
43.973774
Polar Surface Area
101.93
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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