Geometry & MOs

Info

ID:	327785
PubChem CID:	126691064
Reduced:	SN2H38C53 (1)
Stoich.:	AB2C38D53 (1)
Weight, g/mol:	484.097876
ΔH_f, kcal/mol:	229.06
Dipole, Da:	1.42
IP(EA), eV:	-7.85(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(3,4,5-trinitrosobenzoyl)oxycyclohexyl] 4-amino-3,5-dinitrosobenzoate

Drug info:

PubChemData

Smile

CC1=C(C2=C(S1)C(=CC=C2)C3=CC=C(C=C3)N(C4=CC=C(C=C4)C5=CC=CC=C5)C6=CC=C(C=C6)C7=CC8=C(C=C7)N(C9=CC=CC=C98)C1=CC=CC=C1)C=C

DOS

IR

Vibrations