Molecule

ID:57040

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃NO₃
Molecular Mass
279.29002
Exact Mass
279.08954328
Charge
0
InChI
InChI=1S/C17H13NO3/c1-10-2-7-15-13(8-10)14(17(20)21)9-16(18-15)11-3-5-12(19)6-4-11/h2-9,19H,1H3,(H,20,21)
InChIKey
RYBGUJBWECBNFT-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)C
Isomeric Smiles
c1(ccc2c(c1)c(cc(n2)c1ccc(cc1)O)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.5907094
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1111937
LogD (pH = 7.4)
0.67695874
Log P
4.031415
Molar Refractivity
79.0218
Polarizability
32.62916
Polar Surface Area
70.42
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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