Molecule

ID:11499

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁NO₃
Molecular Mass
263.33214
Exact Mass
263.15214354
Charge
0
InChI
InChI=1S/C15H21NO3/c1-9-4-6-16(7-5-9)14(17)12-10-2-3-11(8-10)13(12)15(18)19/h2-3,9-13H,4-8H2,1H3,(H,18,19)
InChIKey
GNOUJHHHVHESEW-UHFFFAOYSA-N
Canonic Smiles
CC1CCN(CC1)C(=O)C1C2C=CC(C1C(=O)O)C2
Isomeric Smiles
C1(C(=O)N2CCC(CC2)C)C2C=CC(C1C(=O)O)C2
Calculated Properties
JChem
Acid pKa
4.532855
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.18405561
LogD (pH = 7.4)
-1.5877256
Log P
1.1945177
Molar Refractivity
72.2026
Polarizability
27.671013
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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