Geometry & MOs

Info

ID:	165994
PubChem CID:	74622300
Reduced:	ClON2C20H26 (1)
Stoich.:	ABC2D20E26 (1)
Weight, g/mol:	447.10848
ΔH_f, kcal/mol:	-11.05
Dipole, Da:	4.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754828
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[2-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

CCC(C)(C)[NH2+]CC(=O)NC(C1=CC=CC=C1)C2=CC=C(C=C2)Cl

DOS

IR

Vibrations