Molecule

ID:5773

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅N₅
Molecular Mass
289.3345
Exact Mass
289.13274551
Charge
0
InChI
InChI=1S/C17H15N5/c18-17-19-11-13-10-14(12-6-2-1-3-7-12)16(20-15(13)21-17)22-8-4-5-9-22/h1-7,10-11H,8-9H2,(H2,18,19,20,21)
InChIKey
QFWNOFXQNCLFBC-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc2c(n1)nc(c(c2)c1ccccc1)N1CC=CC1
Isomeric Smiles
Nc1ncc2cc(c(nc2n1)N1CC=CC1)c1ccccc1
Calculated Properties
JChem
Acid pKa
15.824443
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.0490687
LogD (pH = 7.4)
3.0871627
Log P
3.0876722
Molar Refractivity
91.0907
Polarizability
34.156063
Polar Surface Area
67.93
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.28
LOG S
-3.12
Solubility (Water)
2.22e-01 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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