Molecule

ID:36373

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₇N₃O₄
Molecular Mass
409.47818
Exact Mass
409.20015636
Charge
0
InChI
InChI=1S/C23H27N3O4/c1-30-21-9-7-20(8-10-21)26(18-23(28)29)17-22(27)25-15-13-24(14-16-25)12-11-19-5-3-2-4-6-19/h2-12H,13-18H2,1H3,(H,28,29)/b12-11+
InChIKey
GTGUKAULNGWAOB-VAWYXSNFSA-N
Canonic Smiles
COc1ccc(cc1)N(CC(=O)O)CC(=O)N1CCN(CC1)/C=C/c1ccccc1
Isomeric Smiles
C(=O)(N1CCN(/C=C/c2ccccc2)CC1)CN(CC(=O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.7793057
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.1639886
LogD (pH = 7.4)
-0.7407279
Log P
0.20079945
Molar Refractivity
116.2454
Polarizability
43.95732
Polar Surface Area
73.32
Rotatable Bonds
8
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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