Molecule
ID:39420
General Information
Molecular Formula
C₂₇H₂₅NO₄
Molecular Mass
427.4917
Exact Mass
427.17835829
Charge
0
InChI
InChI=1S/C27H25NO4/c29-26(30)17-20(12-8-11-19-9-2-1-3-10-19)28-27(31)32-18-25-23-15-6-4-13-21(23)22-14-5-7-16-24(22)25/h1-11,13-16,20,25H,12,17-18H2,(H,28,31)(H,29,30)/b11-8+/t20-/m1/s1
InChIKey
MLWHGLZHUJARIA-OJLWIZQOSA-N
Canonic Smiles
OC(=O)C[C@H](NC(=O)OCC1c2ccccc2c2c1cccc2)C/C=C/c1ccccc1
Isomeric Smiles
[C@@H](C/C=C/c1ccccc1)(CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
4.3565197
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.224544
LogD (pH = 7.4)
2.4752488
Log P
5.396383
Molar Refractivity
124.139
Polarizability
48.972763
Polar Surface Area
75.63
Rotatable Bonds
9
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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