Geometry & MOs

Info

ID:	147944
PubChem CID:	53787605
Reduced:	NH6F20C27 (1)
Stoich.:	AB6C20D27 (1)
Weight, g/mol:	431.070655
ΔH_f, kcal/mol:	-763.43
Dipole, Da:	2.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.881702
Charge, e:	0

Chem-info

IUPAC name:

propyl 2-[5-(2-chlorophenyl)-7-nitro-2-sulfanylidene-3H-1,4-benzodiazepin-1-yl]acetate

Drug info:

PubChemData

Smile

C[N+](C)(C1=C(C(=C(C(=C1F)F)F)F)F)C(C2=C(C(=C(C(=C2F)F)F)F)F)(C3=C(C(=C(C(=C3F)F)F)F)F)C4=C(C(=C(C(=C4F)F)F)F)F

DOS

IR

Vibrations