Molecule

ID:1817

General Information
Structure
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Molecular Formula
C₁₆H₁₁N₃O₂
Molecular Mass
277.27744
Exact Mass
277.08512661
Charge
0
InChI
InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,21H,(H,18,20)/b15-13-,19-14+
InChIKey
HBDSHCUSXQATPO-BGBJRWHRSA-N
Canonic Smiles
O/N=C\1/C(=C\2/C(=O)Nc3c2cccc3)/Nc2c1cccc2
Isomeric Smiles
c12/C(=N\O)/C(=C\3/C(=O)Nc4c3cccc4)/Nc1cccc2
Calculated Properties
JChem
LogD (pH = 7.4)
1.48
LogD (pH = 5.5)
1.79
Log P
1.79
Rotatable Bonds
0
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
7.36
Polar Surface Area
73.72
Polarizability
28.91
Molar Refractivity
82.82
LOG S
-3.63
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
No Data Available
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Molecule Details
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References
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Bioactivity
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