Molecule

ID:5963

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄N₆
Molecular Mass
302.33326
Exact Mass
302.12799448
Charge
0
InChI
InChI=1S/C17H14N6/c1-3-7-13(8-4-1)19-16-21-15-11-12-18-23(15)17(22-16)20-14-9-5-2-6-10-14/h1-12H,(H2,19,20,21,22)
InChIKey
LLYYAUZAGCZEKV-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)Nc1nc(Nc2ccccc2)n2c(n1)ccn2
Isomeric Smiles
n1ccc2n1c(nc(n2)Nc1ccccc1)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
11.991045
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
4.20903
LogD (pH = 7.4)
4.209326
Log P
4.2093406
Molar Refractivity
99.3394
Polarizability
32.955704
Polar Surface Area
67.14
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.51
LOG S
-4.31
Solubility (Water)
1.47e-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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