Geometry & MOs

Info

ID:	167193
PubChem CID:	74793214
Reduced:	ON4C21H29 (1)
Stoich.:	AB4C21D29 (1)
Weight, g/mol:	426.215472
ΔH_f, kcal/mol:	32.56
Dipole, Da:	6.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759364
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[3-(4-methoxyphenyl)prop-2-enyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=NN1C2=CC=C(C=C2)NC(=O)C3CCCC[NH+]3CC4CC4)C

DOS

IR

Vibrations