Molecule

ID:27264

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₂
Molecular Mass
253.25604
Exact Mass
253.08512661
Charge
0
InChI
InChI=1S/C14H11N3O2/c15-17-14(18)10-8-12(13-6-3-7-19-13)16-11-5-2-1-4-9(10)11/h1-8H,15H2,(H,17,18)
InChIKey
QPAPHIVGAVWZPA-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(nc2c1cccc2)c1ccco1
Isomeric Smiles
c1(cc(nc2c1cccc2)c1occc1)C(=O)NN
Calculated Properties
JChem
Acid pKa
14.5782995
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7776219
LogD (pH = 7.4)
1.7783778
Log P
1.7783874
Molar Refractivity
70.6969
Polarizability
29.05522
Polar Surface Area
81.15
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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