Molecule

ID:36290

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁N₃O₄
Molecular Mass
343.37704
Exact Mass
343.15320617
Charge
0
InChI
InChI=1S/C18H21N3O4/c1-25-16-7-5-15(6-8-16)21(13-18(23)24)12-17(22)20-11-9-14-4-2-3-10-19-14/h2-8,10H,9,11-13H2,1H3,(H,20,22)(H,23,24)
InChIKey
PCFZGLDPLJJCMD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N(CC(=O)O)CC(=O)NCCc1ccccn1
Isomeric Smiles
N(CC(=O)NCCc1ncccc1)(CC(=O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.7656248
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.5390673
LogD (pH = 7.4)
-2.0988421
Log P
0.17150612
Molar Refractivity
92.4708
Polarizability
35.47685
Polar Surface Area
91.76
Rotatable Bonds
9
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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