Molecule
ID:38672
General Information
Molecular Formula
C₂₆H₂₃NO₄
Molecular Mass
413.46512
Exact Mass
413.16270822
Charge
0
InChI
InChI=1S/C26H23NO4/c28-25(29)24(18-13-16-7-1-2-8-17(16)14-18)27-26(30)31-15-23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23/h1-12,18,23-24H,13-15H2,(H,27,30)(H,28,29)/t24-/m1/s1
InChIKey
PLYYQWWELYJSEB-XMMPIXPASA-N
Canonic Smiles
O=C(N[C@H](C1Cc2c(C1)cccc2)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)CC(C2)[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.8390043
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.4517782
LogD (pH = 7.4)
1.8722768
Log P
5.1163116
Molar Refractivity
116.9067
Polarizability
46.55241
Polar Surface Area
75.63
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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