Geometry & MOs

Info

ID:	390891
PubChem CID:	135001460
Reduced:	PO3H23C24 (1)
Stoich.:	AB3C23D24 (1)
Weight, g/mol:	517.065437
ΔH_f, kcal/mol:	-45.88
Dipole, Da:	2.97
IP(EA), eV:	-8.66(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-methoxy-5-[(E)-4-nitro-5-oxo-5-phenylpent-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate

Drug info:

PubChemData

Smile

COC(=O)C1=CC=CC=C1C(=C)OCCP(C2=CC=CC=C2)C3=CC=CC=C3

DOS

IR

Vibrations