Molecule

ID:25413

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃NO₄
Molecular Mass
307.30012
Exact Mass
307.0844579
Charge
0
InChI
InChI=1S/C18H13NO4/c1-10-3-2-4-12-13(18(20)21)8-14(19-17(10)12)11-5-6-15-16(7-11)23-9-22-15/h2-8H,9H2,1H3,(H,20,21)
InChIKey
DHOGZJSEQQNIJM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1cccc2C)c1ccc2c(c1)OCO2
Isomeric Smiles
n1c2c(c(cc1c1cc3c(OCO3)cc1)C(=O)O)cccc2C
Calculated Properties
JChem
Acid pKa
3.587446
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.0414267
LogD (pH = 7.4)
0.6075869
Log P
3.9582138
Molar Refractivity
82.8078
Polarizability
34.457794
Polar Surface Area
68.65
Rotatable Bonds
2
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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