Molecule

ID:41981

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₄N₂O₃
Molecular Mass
400.46966
Exact Mass
400.17869264
Charge
0
InChI
InChI=1S/C25H24N2O3/c28-19-11-9-18(10-12-19)26-13-15-27(16-14-26)25(29)30-17-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-12,24,28H,13-17H2
InChIKey
YEHCAGOOHPLJBT-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)N1CCN(CC1)C(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1(c2c(c3c1cccc3)cccc2)COC(=O)N1CCN(c2ccc(cc2)O)CC1
Calculated Properties
JChem
Acid pKa
10.298334
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.6280627
LogD (pH = 7.4)
4.6559734
Log P
4.65692
Molar Refractivity
117.4248
Polarizability
45.96029
Polar Surface Area
53.01
Rotatable Bonds
4
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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