Molecule

ID:5743

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₂
Molecular Mass
229.2744
Exact Mass
229.11027873
Charge
0
InChI
InChI=1S/C14H15NO2/c15-8-9-17-14(16)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10,15H2
InChIKey
PDCSQCHNOPNJMK-UHFFFAOYSA-N
Canonic Smiles
NCCOC(=O)Cc1cccc2c1cccc2
Isomeric Smiles
NCCOC(=O)Cc1cccc2c1cccc2
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.0036759
LogD (pH = 7.4)
0.1427687
Log P
1.9493811
Molar Refractivity
66.5347
Polarizability
27.53117
Polar Surface Area
52.32
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.12
LOG S
-3.98
Solubility (Water)
2.43e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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