Geometry & MOs

Info

ID:	164912
PubChem CID:	74470358
Reduced:	O2N7C30H42 (1)
Stoich.:	A2B7C30D42 (1)
Weight, g/mol:	480.284889
ΔH_f, kcal/mol:	14.8
Dipole, Da:	5.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.860853
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[5-[1-[cyclohexyl-[(6,7-dimethyl-2-oxo-3H-quinolin-3-yl)methyl]amino]propyl]tetrazol-1-yl]acetate

Drug info:

PubChemData

Smile

CCC(C1=NN=NN1CC2=CC=C(C=C2)OC)[NH+](CC3CC4CC(C(CC4NC3=O)C)C)CC5=CN=CC=C5

DOS

IR

Vibrations