Molecule

ID:60239

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉NO₃
Molecular Mass
261.31626
Exact Mass
261.13649347
Charge
0
InChI
InChI=1S/C15H19NO3/c1-3-10(2)12-6-4-5-7-13(12)16-9-11(15(18)19)8-14(16)17/h4-7,10-11H,3,8-9H2,1-2H3,(H,18,19)
InChIKey
AORNSVSZZRQDEM-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccccc1N1CC(CC1=O)C(=O)O)C
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)c1c(C(CC)C)cccc1
Calculated Properties
JChem
Acid pKa
4.434854
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2707394
LogD (pH = 7.4)
-0.49063668
Log P
2.370255
Molar Refractivity
71.8099
Polarizability
27.810389
Polar Surface Area
57.61
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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