Molecule

ID:21784

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉NO₃
Molecular Mass
225.28416
Exact Mass
225.13649347
Charge
0
InChI
InChI=1S/C12H19NO3/c14-11(6-7-12(15)16)13-9-8-10-4-2-1-3-5-10/h4H,1-3,5-9H2,(H,13,14)(H,15,16)
InChIKey
AARNRGNYRHTDRE-UHFFFAOYSA-N
Canonic Smiles
O=C(CCC(=O)O)NCCC1=CCCCC1
Isomeric Smiles
C(=O)(NCCC1=CCCCC1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.3261123
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.10657604
LogD (pH = 7.4)
-1.8502609
Log P
1.0935692
Molar Refractivity
61.5289
Polarizability
23.605122
Polar Surface Area
66.4
Rotatable Bonds
6
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
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Molecule Details
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References
Bioactivity
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