Molecule

ID:121065

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂O₃
Molecular Mass
242.2301
Exact Mass
242.06914219
Charge
0
InChI
InChI=1S/C13H10N2O3/c16-12(17)8-15-10-5-2-1-4-9(10)14-13(15)11-6-3-7-18-11/h1-7H,8H2,(H,16,17)
InChIKey
YGKVEBIWOASSTL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(nc2c1cccc2)c1ccco1
Isomeric Smiles
n1(c(nc2c1cccc2)c1occc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.5747437
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9910526
LogD (pH = 7.4)
-0.76883125
Log P
1.7459235
Molar Refractivity
73.4423
Polarizability
25.979063
Polar Surface Area
68.26
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
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References
Bioactivity
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