Molecule

ID:31767

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₃
Molecular Mass
243.25792
Exact Mass
243.08954328
Charge
0
InChI
InChI=1S/C14H13NO3/c1-17-13-5-4-11(9-16)7-14(13)18-10-12-3-2-6-15-8-12/h2-9H,10H2,1H3
InChIKey
PTCKCSITOQANNI-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)OCc1cccnc1)OC
Isomeric Smiles
c1(OCc2cnccc2)c(ccc(c1)C=O)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.8174697
LogD (pH = 7.4)
1.8763871
Log P
1.8772063
Molar Refractivity
68.0241
Polarizability
25.948835
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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