Molecule

ID:120222

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c1-17-7-6-14-9-10(8-13(15)16)11-4-2-3-5-12(11)14/h2-5,9H,6-8H2,1H3,(H,15,16)
InChIKey
XCJPEBHDWADFHD-UHFFFAOYSA-N
Canonic Smiles
COCCn1cc(c2c1cccc2)CC(=O)O
Isomeric Smiles
c1(cn(c2c1cccc2)CCOC)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.6288733
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.96146035
LogD (pH = 7.4)
-0.8155722
Log P
1.8864566
Molar Refractivity
64.3923
Polarizability
25.852722
Polar Surface Area
51.46
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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