Geometry & MOs

Info

ID:	243543
PubChem CID:	99226705
Reduced:	N3O4H21C24 (1)
Stoich.:	A3B4C21D24 (1)
Weight, g/mol:	454.083472
ΔH_f, kcal/mol:	1.86
Dipole, Da:	5.94
IP(EA), eV:	-8.48(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(3-methylbenzoyl)amino]phenyl] 3-methylsulfonyl-5-nitrobenzoate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)NC[C@@H](C2=CC=CC=C2)C3=CNC4=CC=CC=C43

DOS

IR

Vibrations