Geometry & MOs

Info

ID:	219386
PubChem CID:	85148346
Reduced:	N2O6C27H30 (1)
Stoich.:	A2B6C27D30 (1)
Weight, g/mol:	478.098077
ΔH_f, kcal/mol:	-188.49
Dipole, Da:	7.26
IP(EA), eV:	-8.65(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[2-[(2-amino-3-methyl-5-nitrophenyl)disulfanyl]-6-methyl-4-nitroanilino]but-2-enoate

Drug info:

PubChemData

Smile

C1C(OC2=C(O1)C=CC(=C2)CCNCC(C3=CC(=C(C=C3)O)C(=O)N)O)COCC4=CC=CC=C4

DOS

IR

Vibrations