Molecule

ID:14271

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₄
Molecular Mass
225.2411
Exact Mass
225.10010797
Charge
0
InChI
InChI=1S/C11H15NO4/c1-8-10(11(13)14)6-9(16-8)7-12-2-4-15-5-3-12/h6H,2-5,7H2,1H3,(H,13,14)
InChIKey
PKBZNPNFTAYUHE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(oc1C)CN1CCOCC1
Isomeric Smiles
c1(cc(oc1C)CN1CCOCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7515886
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4742703
LogD (pH = 7.4)
-2.4345837
Log P
-1.4420848
Molar Refractivity
58.472
Polarizability
22.06064
Polar Surface Area
62.91
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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