Molecule

ID:59577

General Information
Structure
Molecular Formula
C₁₄H₁₁N₃
Molecular Mass
221.25724
Exact Mass
221.09529737
Charge
0
InChI
InChI=1S/C14H11N3/c15-14-16-9-8-13(17-14)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H,(H2,15,16,17)
InChIKey
GWDXAKCWBPZHCK-UHFFFAOYSA-N
Canonic Smiles
Nc1nccc(n1)c1cccc2c1cccc2
Isomeric Smiles
n1c(c2c3c(ccc2)cccc3)ccnc1N
Calculated Properties
JChem
Acid pKa
16.519403
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9096434
LogD (pH = 7.4)
2.921988
Log P
2.922148
Molar Refractivity
68.5831
Polarizability
28.30643
Polar Surface Area
51.8
Rotatable Bonds
1
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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