Geometry & MOs

Info

ID:	175510
PubChem CID:	75912181
Reduced:	SN2O5C22H22 (1)
Stoich.:	AB2C5D22E22 (1)
Weight, g/mol:	448.08719
ΔH_f, kcal/mol:	-115.42
Dipole, Da:	5.53
IP(EA), eV:	-8.24(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

benzyl-[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)azanium

Drug info:

PubChemData

Smile

CC(C(=O)NCC1=CC(=C(C=C1)OC)OC)OC(=O)C2=NC(=CS2)C3=CC=CC=C3

DOS

IR

Vibrations