Molecule

ID:15188

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₃
Molecular Mass
209.2417
Exact Mass
209.10519335
Charge
0
InChI
InChI=1S/C11H15NO3/c1-15-10-4-2-8(3-5-10)9(7-12)6-11(13)14/h2-5,9H,6-7,12H2,1H3,(H,13,14)
InChIKey
CMEUTESMNAONPQ-UHFFFAOYSA-N
Canonic Smiles
NCC(c1ccc(cc1)OC)CC(=O)O
Isomeric Smiles
c1(C(CC(=O)O)CN)ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
4.076688
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.5564656
LogD (pH = 7.4)
-1.5448295
Log P
-1.54417
Molar Refractivity
56.4876
Polarizability
22.253117
Polar Surface Area
72.55
Rotatable Bonds
5
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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