Molecule

ID:25305

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅NO₄
Molecular Mass
309.316
Exact Mass
309.10010797
Charge
0
InChI
InChI=1S/C18H15NO4/c1-22-16-8-7-11(9-17(16)23-2)15-10-13(18(20)21)12-5-3-4-6-14(12)19-15/h3-10H,1-2H3,(H,20,21)
InChIKey
XJSXKUVHNQWOPH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1OC)c1nc2ccccc2c(c1)C(=O)O
Isomeric Smiles
c1(cc(nc2c1cccc2)c1cc(c(cc1)OC)OC)C(=O)O
Calculated Properties
Provided by Enamine
CLogP
4.01
H Donor
1
Polar Surface Area
68.65
Rotatable Bonds
4
JChem
Log P
3.51
LogD (pH = 7.4)
0.15
LogD (pH = 5.5)
1.57
Rotatable Bonds
4
H Donor
1
H Acceptors
5
Polar Surface Area
68.65
Molar Refractivity
84
Polarizability
32.72
Acid pKa
3.56
Lipinski's Rule of Five
true
LOG S
-4.41
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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