Geometry & MOs

Info

ID:	130319
PubChem CID:	51075589
Reduced:	O2S2N3H7C8 (1)
Stoich.:	A2B2C3D7E8 (1)
Weight, g/mol:	275.179776
ΔH_f, kcal/mol:	23.32
Dipole, Da:	5.42
IP(EA), eV:	-9.82(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butanenitrile

Drug info:

PubChemData

Smile

C1=CSC(=C1)S(=O)(=O)N(CC#N)CC#N

DOS

IR

Vibrations