Molecule

ID:79559

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁NO₃
Molecular Mass
263.33214
Exact Mass
263.15214354
Charge
0
InChI
InChI=1S/C15H21NO3/c1-5-7-11-14(16-6-2)12(9(3)17)8-13(10(4)18)15(11)19/h8,16,19H,5-7H2,1-4H3
InChIKey
CQKYZTXHLWCUKY-UHFFFAOYSA-N
Canonic Smiles
CCCc1c(NCC)c(cc(c1O)C(=O)C)C(=O)C
Isomeric Smiles
N(c1c(c(c(cc1C(=O)C)C(=O)C)O)CCC)CC
Calculated Properties
JChem
Acid pKa
8.895517
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.3169022
LogD (pH = 7.4)
3.3035667
Log P
3.3171203
Molar Refractivity
78.0301
Polarizability
28.675642
Polar Surface Area
66.4
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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