Molecule

ID:25360

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅NO₃
Molecular Mass
293.3166
Exact Mass
293.10519335
Charge
0
InChI
InChI=1S/C18H15NO3/c1-11-7-8-15-13(9-11)14(18(20)21)10-16(19-15)12-5-3-4-6-17(12)22-2/h3-10H,1-2H3,(H,20,21)
InChIKey
CTAVRPPUWSMDEN-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1c1nc2ccc(cc2c(c1)C(=O)O)C
Isomeric Smiles
c1(nc2c(c(c1)C(=O)O)cc(cc2)C)c1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
3.5754201
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2558076
LogD (pH = 7.4)
0.8250095
Log P
4.177309
Molar Refractivity
83.5041
Polarizability
34.557823
Polar Surface Area
59.42
Rotatable Bonds
3
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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