Molecule
ID:122688
General Information
Molecular Formula
C₁₈H₂₃N₃O₃
Molecular Mass
329.39352
Exact Mass
329.17394161
Charge
0
InChI
InChI=1S/C18H23N3O3/c1-13(22)15-16(14-5-3-2-4-6-14)21(18(24)17(15)23)12-11-20-9-7-19-8-10-20/h2-6,16,19,23H,7-12H2,1H3
InChIKey
HANYVJWQPZBKGC-UHFFFAOYSA-N
Canonic Smiles
CC(=O)C1=C(O)C(=O)N(C1c1ccccc1)CCN1CCNCC1
Isomeric Smiles
C1(=C(C(=O)N(C1c1ccccc1)CCN1CCNCC1)O)C(=O)C
Calculated Properties
JChem
Acid pKa
7.2873435
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.7607841
LogD (pH = 7.4)
-1.6733457
Log P
-1.5312128
Molar Refractivity
92.6689
Polarizability
35.6807
Polar Surface Area
72.88
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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