Molecule

ID:123104

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃O₃
Molecular Mass
257.24474
Exact Mass
257.08004123
Charge
0
InChI
InChI=1S/C13H11N3O3/c17-12(18)5-4-11-15-13(16-19-11)9-2-1-3-10-8(9)6-7-14-10/h1-3,6-7,14H,4-5H2,(H,17,18)
InChIKey
NUKJFAHFZZRXKK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1onc(n1)c1cccc2c1cc[nH]2
Isomeric Smiles
c1(nc(on1)CCC(=O)O)c1c2c([nH]cc2)ccc1
Calculated Properties
JChem
Acid pKa
4.574625
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3007615
LogD (pH = 7.4)
-0.48332745
Log P
2.2739317
Molar Refractivity
78.5057
Polarizability
26.958845
Polar Surface Area
92.01
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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