Geometry & MOs

Info

ID:	401004
PubChem CID:	135049737
Reduced:	O2S4H15C24 (1)
Stoich.:	A2B4C15D24 (1)
Weight, g/mol:	299.071306
ΔH_f, kcal/mol:	57.42
Dipole, Da:	4.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.160660
Charge, e:	0

Chem-info

IUPAC name:

2-benzoyl-3-chloro-3-(4-methoxyphenyl)propanenitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=C(SC(=C3C=CC(=C4SC(=O)C(=[S+]4)C5=CC=CC=C5)C=C3)S2)O

DOS

IR

Vibrations