Molecule
ID:58565
General Information
Molecular Formula
C₁₁H₈N₂O
Molecular Mass
184.19402
Exact Mass
184.06366289
Charge
0
InChI
InChI=1S/C11H8N2O/c14-11(9-4-7-12-8-5-9)10-3-1-2-6-13-10/h1-8H
InChIKey
PAMJMJCMSLYAJU-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccn1)c1ccncc1
Isomeric Smiles
c1cccc(n1)C(=O)c1ccncc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3818629
LogD (pH = 7.4)
1.3830887
Log P
1.3831043
Molar Refractivity
51.9477
Polarizability
20.184872
Polar Surface Area
42.85
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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