Molecule

ID:13150

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₃
Molecular Mass
209.2417
Exact Mass
209.10519335
Charge
0
InChI
InChI=1S/C11H15NO3/c1-8-9(6-10(15-8)11(13)14)7-12-4-2-3-5-12/h6H,2-5,7H2,1H3,(H,13,14)
InChIKey
RKRGKIYAEUWAOG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(c(o1)C)CN1CCCC1
Isomeric Smiles
c1c(c(oc1C(=O)O)C)CN1CCCC1
Calculated Properties
JChem
Acid pKa
2.6998448
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4931563
LogD (pH = 7.4)
-1.5104947
Log P
-1.4932735
Molar Refractivity
56.9385
Polarizability
21.326817
Polar Surface Area
53.68
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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