Molecule

ID:1459

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈N₆
Molecular Mass
248.24282
Exact Mass
248.08104429
Charge
0
InChI
InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)
InChIKey
UBVZQGOVTLIHLH-UHFFFAOYSA-N
Canonic Smiles
N#Cc1nccc(c1)c1n[nH]c(n1)c1ccncc1
Isomeric Smiles
c1cnccc1c1nc(n[nH]1)c1cc(ncc1)C#N
Calculated Properties
JChem
Acid pKa
11.055264
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.8074788
LogD (pH = 7.4)
1.8172232
Log P
1.8174437
Molar Refractivity
90.468
Polarizability
26.842375
Polar Surface Area
91.14
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.47
LOG S
-3.5
Solubility (Water)
7.79e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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