Molecule

ID:135542

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉NO₄
Molecular Mass
241.28356
Exact Mass
241.13140809
Charge
0
InChI
InChI=1S/C7H6O3.C5H14NO/c8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7/h1-4,8H,(H,9,10);7H,4-5H2,1-3H3/q;+1/p-1
InChIKey
UDKCHVLMFQVBAA-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)c1ccccc1O.OCC[N+](C)(C)C
Isomeric Smiles
C[N+](C)(C)CCO.c1ccc(c(c1)C(=O)[O-])O
Calculated Properties
JChem
Acid pKa
2.7897391
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6725287
LogD (pH = 7.4)
-1.5175761
Log P
1.9772635
Molar Refractivity
46.1322
Polarizability
13.208861
Polar Surface Area
60.36
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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