Molecule

ID:75939

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c14-9-13-10-1-3-11(4-2-10)16-12-5-7-15-8-6-12/h1-4,12H,5-8H2
InChIKey
ZGNHUEWFJQLPDN-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1ccc(cc1)OC1CCOCC1
Isomeric Smiles
O(C1CCOCC1)c1ccc(cc1)N=C=O
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.6863163
LogD (pH = 7.4)
1.6863163
Log P
1.6863163
Molar Refractivity
60.0687
Polarizability
22.501823
Polar Surface Area
47.89
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
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References
Bioactivity
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