Molecule

ID:56129

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₄
Molecular Mass
262.30916
Exact Mass
262.12184647
Charge
0
InChI
InChI=1S/C16H14N4/c1-2-6-12-11(5-1)17-15(18-12)9-10-16-19-13-7-3-4-8-14(13)20-16/h1-8H,9-10H2,(H,17,18)(H,19,20)
InChIKey
IXEHZMUOBBZTNR-UHFFFAOYSA-N
Canonic Smiles
c1ccc2c(c1)[nH]c(n2)CCc1nc2c([nH]1)cccc2
Isomeric Smiles
C(Cc1nc2c([nH]1)cccc2)c1nc2ccccc2[nH]1
Calculated Properties
JChem
Acid pKa
12.194631
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.5565387
LogD (pH = 7.4)
2.7708838
Log P
2.813346
Molar Refractivity
77.068
Polarizability
32.18356
Polar Surface Area
57.36
Rotatable Bonds
3
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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