Molecule

ID:116680

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉N₇O
Molecular Mass
325.36836
Exact Mass
325.16510826
Charge
0
InChI
InChI=1S/C16H19N7O/c1-2-24-13-5-3-12(4-6-13)23-16-14(20-21-23)15(18-11-19-16)22-9-7-17-8-10-22/h3-6,11,17H,2,7-10H2,1H3
InChIKey
CSSNFTGNAXJMJQ-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)n1nnc2c1ncnc2N1CCNCC1
Isomeric Smiles
n1(nnc2c1ncnc2N1CCNCC1)c1ccc(cc1)OCC
Calculated Properties
JChem
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-1.0175221
LogD (pH = 7.4)
0.5937989
Log P
1.8925781
Molar Refractivity
92.0586
Polarizability
35.2509
Polar Surface Area
80.99
Rotatable Bonds
4
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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