Molecule
ID:122156
General Information
Molecular Formula
C₁₈H₁₄N₄O₂
Molecular Mass
318.32936
Exact Mass
318.11167571
Charge
0
InChI
InChI=1S/C18H14N4O2/c1-9-14-16(12(8-19)17(20)24-18(14)22-21-9)15-11-5-3-2-4-10(11)6-7-13(15)23/h2-7,16,23H,20H2,1H3,(H,21,22)
InChIKey
DFTOBTKXBBLOHK-UHFFFAOYSA-N
Canonic Smiles
N#CC1=C(N)Oc2c(C1c1c(O)ccc3c1cccc3)c(C)n[nH]2
Isomeric Smiles
c12c(C(C(=C(O1)N)C#N)c1c3c(ccc1O)cccc3)c(n[nH]2)C
Calculated Properties
JChem
Acid pKa
9.001038
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
2.243317
LogD (pH = 7.4)
2.2334697
Log P
2.2441604
Molar Refractivity
99.0463
Polarizability
34.638298
Polar Surface Area
107.95
Rotatable Bonds
1
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
No Data Available
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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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