Molecule

ID:39252

General Information
Structure
Molecular Formula
C₂₈H₂₄N₂O₅
Molecular Mass
468.50056
Exact Mass
468.16852188
Charge
0
InChI
InChI=1S/C28H24N2O5/c1-34-16-10-11-24-22(14-16)21-12-13-30(26(27(31)32)25(21)29-24)28(33)35-15-23-19-8-4-2-6-17(19)18-7-3-5-9-20(18)23/h2-11,14,23,26,29H,12-13,15H2,1H3,(H,31,32)
InChIKey
JUENHMAHPHBWKQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c1CCN(C(c1[nH]2)C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(ccc2c(c1)c1c([nH]2)C(C(=O)O)N(CC1)C(=O)OCC1c2c(c3c1cccc3)cccc2)OC
Calculated Properties
JChem
Acid pKa
3.6373773
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.6783512
LogD (pH = 7.4)
1.2080106
Log P
4.5376387
Molar Refractivity
130.0746
Polarizability
52.425117
Polar Surface Area
91.86
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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