Molecule

ID:40262

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₃
Molecular Mass
243.25792
Exact Mass
243.08954328
Charge
0
InChI
InChI=1S/C14H13NO3/c1-17-12-6-8-13(9-7-12)18-14-5-3-2-4-11(14)10-15-16/h2-10,16H,1H3/b15-10+
InChIKey
VQIZBHKIVMCESZ-XNTDXEJSSA-N
Canonic Smiles
O/N=C/c1ccccc1Oc1ccc(cc1)OC
Isomeric Smiles
c1(c(/C=N/O)cccc1)Oc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
7.0836034
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0266464
LogD (pH = 7.4)
2.5541835
Log P
3.037844
Molar Refractivity
69.1677
Polarizability
26.418802
Polar Surface Area
51.05
Rotatable Bonds
4
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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