Molecule

ID:110494

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₁NO₅
Molecular Mass
309.27294
Exact Mass
309.06372246
Charge
0
InChI
InChI=1S/C17H11NO5/c19-15-6-5-9(7-12(15)17(22)23)14-8-11(16(20)21)10-3-1-2-4-13(10)18-14/h1-8,18H,(H,20,21)(H,22,23)
InChIKey
JJPIJLPDVXEHDS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1=C/C(=c\2/cc(C(=O)O)c3c([nH]2)cccc3)/C=CC1=O
Isomeric Smiles
OC(=O)C1=C/C(=c/2\[nH]c3ccccc3c(c2)C(=O)O)/C=CC1=O
Calculated Properties
JChem
Acid pKa
3.576652
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.7403172
LogD (pH = 7.4)
-4.9528313
Log P
1.4221087
Molar Refractivity
86.7455
Polarizability
30.506517
Polar Surface Area
103.7
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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