Geometry & MOs

Info

ID:	141194
PubChem CID:	52834847
Reduced:	S2N3O4C20H20 (1)
Stoich.:	A2B3C4D20E20 (1)
Weight, g/mol:	430.1056
ΔH_f, kcal/mol:	-52.41
Dipole, Da:	5.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.772123
Charge, e:	0

Chem-info

IUPAC name:

[(1R,2S)-2-(3-bromophenyl)cyclopropyl]-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[N-]S(=O)(=O)C2=C(SC=C2)C(=O)NCC3=C(C=C(NC3=O)C)C

DOS

IR

Vibrations