Molecule

ID:73124

General Information
Structure
Molecular Formula
C₁₇H₁₈N₆O
Molecular Mass
322.36442
Exact Mass
322.15420923
Charge
0
InChI
InChI=1S/C17H18N6O/c1-3-18-17(24)23-14-9-8-13-16(21-14)22-15(10-19-13)20-12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3,(H3,18,20,21,22,23,24)
InChIKey
RQBRFKKFZPOBFG-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)Nc1ccc2c(n1)nc(cn2)Nc1ccc(cc1)C
Isomeric Smiles
c1c(nc2c(c1)ncc(n2)Nc1ccc(cc1)C)NC(=O)NCC
Calculated Properties
JChem
Acid pKa
11.70041
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.0327191
LogD (pH = 7.4)
3.0332932
Log P
3.0333216
Molar Refractivity
94.2057
Polarizability
34.83993
Polar Surface Area
91.83
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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