| Molecular formula |
C23H24N4O3 |
| Molecular mass |
0404.185 (kg/mol) |
| IUPAC name |
3-(4-nitrophenyl)-[(5,6,7,8-tetrahydroacridin-1-ylamino)methyl]propanamide |
| Canonical SMILES |
O=C(CCc1ccc(cc1)N(=O)=O)NCNc2cccc3nc4CCCCc4cc23 |
| Canonical SMARTS |
[c]1(-[#7]-[#6]-[#7]-[#6](-[#6]-[#6]-[c](:[c]:[c]:[c](-[#7](=[#8])=[#8]):[c]2):[c]2)=[#8]):[c](:[c]:[c](-[#6]-[#6]-[#6]3):[c]4-[#6]3):[c](:[n]4):[c]:[c]:[c]1 |
| InChi(International Chemical Identifier) |
InChI=1S/C23H24N4O3/c28-23(13-10-16-8-11-18(12-9-16)27(29)30)25-15-24-21-6-3-7-22-19(21)14-17-4-1-2-5-20(17)26-22/h3,6-9,11-12,14,24H,1-2,4-5,10,13,15H2,(H,25,28) |
| LogD (Lipophilicity) |
4.386 |
| Molecular solubility |
4.386 (mol/L) |
| Molecular weight |
0404.462 (kg/mol) |
| pKa Value |
8.86 10.01 |
| # of Hydrogen bond acceptors ( Lipinski ) |
007 |
| # of Hydrogen bond donor ( Lipinski ) |
02 |
| # of Rings |
4 |
| # of Rotatable Bonds (RBN) |
007 |
| Molecular polar surface area |
0099.84 |
| Molecular surface area |
405.08 |
| # of Pi-Pi interaction |
0 |
| # of double bonds |
11 |
| # of chains |
4 |
| # of Aromatic rings |
17 |
| # of Aromatic bonds |
3 |
| Gasteiger charges |
2.53e-002
-4.35e-002
-5.85e-002
-3.57e-002
7.21e-002
1.84e-002
-4.62e-002
-0.2525
4.42e-002
-2.58e-002
-1.02e-002
-4.74e-002
-4.88e-002
-2.61e-002
-0.2721
6.54e-002
-0.3025
0.2129
-0.2777
2.84e-002
-1.93e-002
-4.73e-002
-5.49e-002
-1.26e-002
0.173
-1.26e-002
-5.49e-002
0.5708
-0.4304
-0.4304 |
| Dipole moment |
|
| Average bond length |
|
| Radius of gyration |
|
| Strain energy |
|
| |
_ |
