Molecule

ID:35177

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₃
Molecular Mass
209.2417
Exact Mass
209.10519335
Charge
0
InChI
InChI=1S/C11H15NO3/c1-2-15-10-6-4-3-5-8(10)9(12)7-11(13)14/h3-6,9H,2,7,12H2,1H3,(H,13,14)
InChIKey
QCWPOXWUXDQVID-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1C(CC(=O)O)N
Isomeric Smiles
C(C(c1c(OCC)cccc1)N)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7460272
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1955914
LogD (pH = 7.4)
-1.19416
Log P
-1.1913743
Molar Refractivity
56.1974
Polarizability
22.251314
Polar Surface Area
72.55
Rotatable Bonds
5
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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