Molecule

ID:39555

General Information
Structure
Molecular Formula
C₂₇H₂₄N₂O₄
Molecular Mass
440.49046
Exact Mass
440.17360726
Charge
0
InChI
InChI=1S/C27H24N2O4/c1-29(25(26(30)31)14-17-15-28-24-13-7-6-8-18(17)24)27(32)33-16-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-13,15,23,25,28H,14,16H2,1H3,(H,30,31)/t25-/m0/s1
InChIKey
IYEODAZATZJQGN-VWLOTQADSA-N
Canonic Smiles
O=C(N([C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c(c[nH]2)C[C@H](N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9574113
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.4736705
LogD (pH = 7.4)
1.8410954
Log P
5.0240817
Molar Refractivity
125.1793
Polarizability
50.666615
Polar Surface Area
82.63
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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