Molecule

ID:36364

General Information
Structure
Molecular Formula
C₂₁H₂₅N₃O₄
Molecular Mass
383.4409
Exact Mass
383.1845063
Charge
0
InChI
InChI=1S/C21H25N3O4/c1-28-19-9-7-18(8-10-19)24(16-21(26)27)15-20(25)23-13-11-22(12-14-23)17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H,26,27)
InChIKey
LMSPFCKQRAEKAF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N(CC(=O)O)CC(=O)N1CCN(CC1)c1ccccc1
Isomeric Smiles
C(=O)(N1CCN(CC1)c1ccccc1)CN(CC(=O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
4.2181263
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.79243064
LogD (pH = 7.4)
-0.8698263
Log P
1.841034
Molar Refractivity
107.2832
Polarizability
40.458527
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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