Molecule

ID:31769

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₃
Molecular Mass
243.25792
Exact Mass
243.08954328
Charge
0
InChI
InChI=1S/C14H13NO3/c1-17-13-3-2-12(9-16)8-14(13)18-10-11-4-6-15-7-5-11/h2-9H,10H2,1H3
InChIKey
BWWZHMWPNJUHMG-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)OCc1ccncc1)OC
Isomeric Smiles
c1(OCc2ccncc2)c(ccc(c1)C=O)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.7729338
LogD (pH = 7.4)
1.875678
Log P
1.8772063
Molar Refractivity
68.0241
Polarizability
25.94851
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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