Molecule

ID:5967

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅N₉
Molecular Mass
345.3613
Exact Mass
345.14504153
Charge
0
InChI
InChI=1S/C17H15N9/c18-8-12-9-22-26-15(12)24-16(23-13-4-2-1-3-5-13)25-17(26)20-7-6-14-10-19-11-21-14/h1-5,9-11H,6-7H2,(H,19,21)(H2,20,23,24,25)
InChIKey
IWUUKHQIKFHWIW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnn2c1nc(Nc1ccccc1)nc2NCCc1cnc[nH]1
Isomeric Smiles
n1cc(c2n1c(nc(n2)Nc1ccccc1)NCCc1[nH]cnc1)C#N
Calculated Properties
JChem
Acid pKa
11.850004
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
1.113334
LogD (pH = 7.4)
1.5123638
Log P
1.6842531
Molar Refractivity
109.0789
Polarizability
35.24419
Polar Surface Area
119.61
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.53
LOG S
-3.77
Solubility (Water)
5.91e-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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