Molecule

ID:57097

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉N₃O
Molecular Mass
223.23006
Exact Mass
223.07456192
Charge
0
InChI
InChI=1S/C13H9N3O/c17-10-14-11-6-8-13(9-7-11)16-15-12-4-2-1-3-5-12/h1-9H/b16-15+
InChIKey
HICXYNWIRHBSKQ-FOCLMDBBSA-N
Canonic Smiles
O=C=Nc1ccc(cc1)/N=N/c1ccccc1
Isomeric Smiles
N(=N\c1ccc(cc1)N=C=O)/c1ccccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.2886934
LogD (pH = 7.4)
4.2886953
Log P
4.2886953
Molar Refractivity
69.449
Polarizability
23.865793
Polar Surface Area
54.15
Rotatable Bonds
3
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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