Geometry & MOs

Info

ID:	228516
PubChem CID:	87565152
Reduced:	O2N5C17H39 (1)
Stoich.:	A2B5C17D39 (1)
Weight, g/mol:	422.079724
ΔH_f, kcal/mol:	-103.22
Dipole, Da:	5.76
IP(EA), eV:	-9.07(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-benzyl-2-benzylsulfanyl-1,8-dinitropurine

Drug info:

PubChemData

Smile

CC/C=C(\C(=O)O)/N(C)C.C(CCNCCCN)CNCCCN

DOS

IR

Vibrations