Molecule

ID:36372

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₉N₃O₄
Molecular Mass
411.49406
Exact Mass
411.21580642
Charge
0
InChI
InChI=1S/C23H29N3O4/c1-17-4-5-18(2)21(14-17)24-10-12-25(13-11-24)22(27)15-26(16-23(28)29)19-6-8-20(30-3)9-7-19/h4-9,14H,10-13,15-16H2,1-3H3,(H,28,29)
InChIKey
UMDCJAPUMACXCB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N(CC(=O)N1CCN(CC1)c1cc(C)ccc1C)CC(=O)O
Isomeric Smiles
C(=O)(N1CCN(c2c(ccc(c2)C)C)CC1)CN(CC(=O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
4.238949
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.8259013
LogD (pH = 7.4)
0.16178629
Log P
2.8138804
Molar Refractivity
117.3656
Polarizability
43.9817
Polar Surface Area
73.32
Rotatable Bonds
7
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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