Molecule

ID:45869

General Information
Structure
Molecular Formula
C₁₂H₁₉NO₃
Molecular Mass
225.28416
Exact Mass
225.13649347
Charge
0
InChI
InChI=1S/C12H19NO3/c14-11(9-4-1-2-5-9)13-7-3-6-10(8-13)12(15)16/h9-10H,1-8H2,(H,15,16)
InChIKey
GAMZTUSRQTWDPN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)C(=O)C1CCCC1
Isomeric Smiles
N1(C(=O)C2CCCC2)CC(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
4.54364
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.31423596
LogD (pH = 7.4)
-1.458375
Log P
1.3150154
Molar Refractivity
59.0884
Polarizability
23.135937
Polar Surface Area
57.61
Rotatable Bonds
2
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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