Geometry & MOs

Info

ID:	62000
PubChem CID:	26716834
Reduced:	ClSN2O5H15C21 (1)
Stoich.:	ABC2D5E15F21 (1)
Weight, g/mol:	354.121572
ΔH_f, kcal/mol:	-47.72
Dipole, Da:	5.19
IP(EA), eV:	-8.89(-1.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

propan-2-yl 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate

Drug info:

PubChemData

Smile

CC1=CC=C(S1)/C=C/C(=O)OC2=CC=C(C=C2)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl

DOS

IR

Vibrations