Molecule

ID:112188

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO₃
Molecular Mass
211.25758
Exact Mass
211.12084341
Charge
0
InChI
InChI=1S/C11H17NO3/c13-8-6-12(15,7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2
InChIKey
UTHKQMVYZRWSKD-UHFFFAOYSA-N
Canonic Smiles
OCC[N+](Cc1ccccc1)(CCO)[O-]
Isomeric Smiles
OCC[N+]([O-])(CCO)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
14.407356
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.5899373
LogD (pH = 7.4)
-0.5899367
Log P
-0.5899366
Molar Refractivity
59.2302
Polarizability
22.439333
Polar Surface Area
67.34
Rotatable Bonds
6
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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