Molecule

ID:36422

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁N₃O₄
Molecular Mass
319.35564
Exact Mass
319.15320617
Charge
0
InChI
InChI=1S/C16H21N3O4/c17-16(23)12-5-4-8-18(9-12)14(20)10-19(11-15(21)22)13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2,(H2,17,23)(H,21,22)
InChIKey
WELJMXFWOODALI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(c1ccccc1)CC(=O)N1CCCC(C1)C(=O)N
Isomeric Smiles
N1(C(=O)CN(CC(=O)O)c2ccccc2)CC(C(=O)N)CCC1
Calculated Properties
JChem
Acid pKa
4.158815
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.2579991
LogD (pH = 7.4)
-2.9613123
Log P
0.0997413
Molar Refractivity
84.3215
Polarizability
32.14729
Polar Surface Area
103.94
Rotatable Bonds
6
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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