Molecule
ID:39250
General Information
Molecular Formula
C₂₇H₂₄N₂O₄
Molecular Mass
440.49046
Exact Mass
440.17360726
Charge
0
InChI
InChI=1S/C27H24N2O4/c1-27(25(30)31,14-17-15-28-24-13-7-6-8-18(17)24)29-26(32)33-16-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-13,15,23,28H,14,16H2,1H3,(H,29,32)(H,30,31)
InChIKey
KPEBLOCUSAZTGS-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)(Cc1c[nH]c2c1cccc2)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c(c[nH]2)CC(C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.914578
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
3.6415243
LogD (pH = 7.4)
2.0271726
Log P
5.2331715
Molar Refractivity
124.9959
Polarizability
50.666588
Polar Surface Area
91.42
Rotatable Bonds
7
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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