Geometry & MOs

Info

ID:	190921
PubChem CID:	78076739
Reduced:	S3N5O6C25H27 (1)
Stoich.:	A3B5C6D25E27 (1)
Weight, g/mol:	284.064451
ΔH_f, kcal/mol:	-126.03
Dipole, Da:	7.25
IP(EA), eV:	-9.09(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-nitrooxybutyl 4-nitrobenzoate

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O)C)CSC(=O)C

DOS

IR

Vibrations