Molecule

ID:28548

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-14(2)9-11-8-10(5-7-13(15)16)4-6-12(11)17-3/h4-8H,9H2,1-3H3,(H,15,16)/b7-5+
InChIKey
UJBHNCBRCWQMAD-FNORWQNLSA-N
Canonic Smiles
COc1ccc(cc1CN(C)C)/C=C/C(=O)O
Isomeric Smiles
c1(c(ccc(/C=C/C(=O)O)c1)OC)CN(C)C
Calculated Properties
JChem
Acid pKa
4.014064
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.80120766
LogD (pH = 7.4)
-0.8638347
Log P
-0.79556507
Molar Refractivity
68.0658
Polarizability
25.755268
Polar Surface Area
49.77
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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