Geometry & MOs

Info

ID:	43488
PubChem CID:	10321380
Reduced:	F2O4N5C21H23 (1)
Stoich.:	A2B4C5D21E23 (1)
Weight, g/mol:	447.051855
ΔH_f, kcal/mol:	-136.87
Dipole, Da:	11.55
IP(EA), eV:	-8.9(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[ethoxy-sulfanyl-(2,4,6-trinitrophenyl)sulfanylmethyl]piperazine-1-carbaldehyde

Drug info:

PubChemData

Smile

CN1CC\2(C1)CN(C/C2=N/OC)C3=C(C(=C4C(=C3F)N(C=C(C4=O)C(=O)O)C5CC5)N)F

DOS

IR

Vibrations