Molecule

ID:117489

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₃
Molecular Mass
229.23134
Exact Mass
229.07389322
Charge
0
InChI
InChI=1S/C13H11NO3/c15-13(16)11-1-3-12(4-2-11)17-9-10-5-7-14-8-6-10/h1-8H,9H2,(H,15,16)
InChIKey
BZNNDTCHJWVJGP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)OCc1ccncc1
Isomeric Smiles
C(=O)(c1ccc(OCc2ccncc2)cc1)O
Calculated Properties
JChem
Acid pKa
4.2664614
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8025868
LogD (pH = 7.4)
-0.8637514
Log P
1.0852839
Molar Refractivity
62.2331
Polarizability
23.864834
Polar Surface Area
59.42
Rotatable Bonds
4
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
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References
Bioactivity
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