Molecule

ID:61552

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂
Molecular Mass
168.19462
Exact Mass
168.06874827
Charge
0
InChI
InChI=1S/C11H8N2/c1-2-8-3-4-9-5-7-13-11(9)10(8)12-6-1/h1-7,13H
InChIKey
WNCAJASYDRNBHG-UHFFFAOYSA-N
Canonic Smiles
c1ccc2c(n1)c1[nH]ccc1cc2
Isomeric Smiles
c12c3ncccc3ccc2cc[nH]1
Calculated Properties
JChem
Acid pKa
15.070774
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.155122
LogD (pH = 7.4)
2.2286308
Log P
2.2296624
Molar Refractivity
51.0658
Polarizability
22.358475
Polar Surface Area
28.68
Rotatable Bonds
0
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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