Geometry & MOs

Info

ID:	329465
PubChem CID:	126737126
Reduced:	O2N3C20H26 (1)
Stoich.:	A2B3C20D26 (1)
Weight, g/mol:	702.231241
ΔH_f, kcal/mol:	-8.42
Dipole, Da:	5.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.179079
Charge, e:	0

Chem-info

IUPAC name:

[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-buta-1,3-dien-2-yloxybutoxycarbonyloxy)benzoate

Drug info:

PubChemData

Smile

CC1C=C(C2=CC=CC=C2N1[O-])N3CCN(CC3)C(=O)/C=C/C(C)C

DOS

IR

Vibrations