Molecule

ID:36375

General Information
Structure
Molecular Formula
C₂₂H₂₇N₃O₄
Molecular Mass
397.46748
Exact Mass
397.20015636
Charge
0
InChI
InChI=1S/C22H27N3O4/c1-29-20-9-7-19(8-10-20)25(17-22(27)28)16-21(26)24-13-11-23(12-14-24)15-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3,(H,27,28)
InChIKey
NOKHRLJLBRIRSJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N(CC(=O)O)CC(=O)N1CCN(CC1)Cc1ccccc1
Isomeric Smiles
C(=O)(N1CCN(Cc2ccccc2)CC1)CN(CC(=O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.7479045
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.5576051
LogD (pH = 7.4)
-0.93146324
Log P
-0.56463253
Molar Refractivity
111.3973
Polarizability
42.673725
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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