Molecule

ID:128917

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₃
Molecular Mass
229.23134
Exact Mass
229.07389322
Charge
0
InChI
InChI=1S/C13H11NO3/c15-11-4-1-9(2-5-11)7-10-3-6-12(13(16)17)14-8-10/h1-6,8,15H,7H2,(H,16,17)
InChIKey
SJBFZHNCSGBLEK-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)Cc1ccc(nc1)C(=O)O
Isomeric Smiles
c1cc(ccc1Cc1cnc(cc1)C(=O)O)O
Calculated Properties
JChem
Acid pKa
1.098118
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.86726725
LogD (pH = 7.4)
-0.4536818
Log P
1.0691769
Molar Refractivity
62.5034
Polarizability
23.731277
Polar Surface Area
70.42
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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