Molecule
ID:51214
General Information
Molecular Formula
C₂₆H₂₃NO₄
Molecular Mass
413.46512
Exact Mass
413.16270822
Charge
0
InChI
InChI=1S/C26H23NO4/c28-25(29)22-13-14-24(21-12-6-5-11-20(21)22)27-26(30)31-15-23-18-9-3-1-7-16(18)17-8-2-4-10-19(17)23/h1-12,22-24H,13-15H2,(H,27,30)(H,28,29)
InChIKey
JEVWENZFSHWYMJ-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1CCC(c2c1cccc2)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1(c2c(c3c1cccc3)cccc2)COC(=O)NC1c2c(C(C(=O)O)CC1)cccc2
Calculated Properties
JChem
Acid pKa
4.0466237
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.4698064
LogD (pH = 7.4)
1.8028599
Log P
4.93458
Molar Refractivity
117.0329
Polarizability
46.547832
Polar Surface Area
75.63
Rotatable Bonds
5
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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