Molecule

ID:57343

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉NO₃
Molecular Mass
225.28416
Exact Mass
225.13649347
Charge
0
InChI
InChI=1S/C12H19NO3/c1-6(2)13-11(14)9-7-3-4-8(5-7)10(9)12(15)16/h6-10H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
XWRKIOGRAKZBPG-UHFFFAOYSA-N
Canonic Smiles
CC(NC(=O)C1C2CCC(C1C(=O)O)C2)C
Isomeric Smiles
C1(C2CC(C1C(=O)O)CC2)C(=O)NC(C)C
Calculated Properties
JChem
Acid pKa
4.5470448
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.028940447
LogD (pH = 7.4)
-1.8018054
Log P
0.9687611
Molar Refractivity
58.6661
Polarizability
23.135937
Polar Surface Area
66.4
Rotatable Bonds
3
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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