Molecule

ID:13457

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁NO₃
Molecular Mass
287.35354
Exact Mass
287.15214354
Charge
0
InChI
InChI=1S/C17H21NO3/c19-16(13-8-2-3-9-14(13)17(20)21)18-11-5-7-12-6-1-4-10-15(12)18/h1,4,6,10,13-14H,2-3,5,7-9,11H2,(H,20,21)
InChIKey
HZTXZXRKICEPTA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCCC1C(=O)N1CCCc2c1cccc2
Isomeric Smiles
C1CCC(C(C1)C(=O)O)C(=O)N1c2c(CCC1)cccc2
Calculated Properties
JChem
Acid pKa
4.4035316
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7674007
LogD (pH = 7.4)
0.010448822
Log P
2.8957262
Molar Refractivity
79.3896
Polarizability
30.837679
Polar Surface Area
57.61
Rotatable Bonds
2
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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