Molecule

ID:74634

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₀N₄O₂
Molecular Mass
314.2976
Exact Mass
314.08037558
Charge
0
InChI
InChI=1S/C18H10N4O2/c19-7-10(8-20)9-22-14-6-5-13(21)15-16(14)18(24)12-4-2-1-3-11(12)17(15)23/h1-6,9,22H,21H2
InChIKey
KJPSRUPSOPWLMB-UHFFFAOYSA-N
Canonic Smiles
N#CC(=CNc1ccc(c2c1C(=O)c1ccccc1C2=O)N)C#N
Isomeric Smiles
N#CC(=CNc1ccc(c2c1C(=O)c1ccccc1C2=O)N)C#N
Calculated Properties
JChem
Acid pKa
13.098244
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.829402
LogD (pH = 7.4)
2.8298388
Log P
2.8298452
Molar Refractivity
91.0859
Polarizability
32.396877
Polar Surface Area
119.77
Rotatable Bonds
2
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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