Molecule

ID:39140

General Information
Structure
Molecular Formula
C₂₆H₂₃NO₄
Molecular Mass
413.46512
Exact Mass
413.16270822
Charge
0
InChI
InChI=1S/C26H23NO4/c28-25(29)24-18(17-8-2-1-3-9-17)14-15-27(24)26(30)31-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,18,23-24H,14-16H2,(H,28,29)/t18-,24+/m1/s1
InChIKey
XZINBBVSLWSWBO-KOSHJBKYSA-N
Canonic Smiles
O=C(N1CC[C@@H]([C@H]1C(=O)O)c1ccccc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1CN([C@@H]([C@H]1c1ccccc1)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.845025
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1580372
LogD (pH = 7.4)
1.5756345
Log P
4.8167596
Molar Refractivity
116.8328
Polarizability
46.554523
Polar Surface Area
66.84
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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