Molecule

ID:58567

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₃
Molecular Mass
243.25792
Exact Mass
243.08954328
Charge
0
InChI
InChI=1S/C14H13NO3/c1-17-10-18-13-4-2-3-12(9-13)14(16)11-5-7-15-8-6-11/h2-9H,10H2,1H3
InChIKey
WYSOVAPOWHZNAG-UHFFFAOYSA-N
Canonic Smiles
COCOc1cccc(c1)C(=O)c1ccncc1
Isomeric Smiles
c1nccc(c1)C(=O)c1cccc(c1)OCOC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.1185925
LogD (pH = 7.4)
2.120358
Log P
2.1203806
Molar Refractivity
66.7928
Polarizability
26.12751
Polar Surface Area
48.42
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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