Geometry & MOs

Info

ID:	168612
PubChem CID:	74994481
Reduced:	N3O4C6H12 (1)
Stoich.:	A3B4C6D12 (1)
Weight, g/mol:	708.191113
ΔH_f, kcal/mol:	-139.4
Dipole, Da:	10.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758886
Charge, e:	-1

Chem-info

IUPAC name:

4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-piperidin-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;chloride

Drug info:

PubChemData

Smile

C1C(N(CC1(C(=O)O)N)[NH3+])C(=O)O

DOS

IR

Vibrations