Geometry & MOs

Info

ID:	219827
PubChem CID:	85164937
Reduced:	S2O7N11C21H22 (1)
Stoich.:	A2B7C11D21E22 (1)
Weight, g/mol:	603.340732
ΔH_f, kcal/mol:	-53.15
Dipole, Da:	11.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757360
Charge, e:	0

Chem-info

IUPAC name:

[3-(5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl)-1-[5-(5-oxooxolan-2-yl)oxolan-2-yl]propyl] 4-nitrobenzoate

Drug info:

PubChemData

Smile

COCON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CN4C=C([N+]5=C4C=CC=N5)NC(=O)N)C(=O)O

DOS

IR

Vibrations