Geometry & MOs

Info

ID:	46817
PubChem CID:	10527533
Reduced:	ION2C21H27 (1)
Stoich.:	ABC2D21E27 (1)
Weight, g/mol:	450.073301
ΔH_f, kcal/mol:	25.76
Dipole, Da:	22.02
IP(EA), eV:	-6.19(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2R,3R)-2-acetyloxy-3-(2,4-dinitrophenyl)sulfanyl-3-(4-methoxyphenyl)propanoate

Drug info:

PubChemData

Smile

C[C@@]12CC[N+](C1N(C3=C2C=C(C=C3)OC)CC4=CC=CC=C4)(C)C.[I-]

DOS

IR

Vibrations