Geometry & MOs

Info

ID:	161171
PubChem CID:	57390951
Reduced:	F2O2N6C23H28 (1)
Stoich.:	A2B2C6D23E28 (1)
Weight, g/mol:	463.134194
ΔH_f, kcal/mol:	-114.78
Dipole, Da:	3.72
IP(EA), eV:	-8.75(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-[4-(3-fluorophenyl)piperazin-1-yl]propanamide

Drug info:

PubChemData

Smile

CC1(CCC(CC1)NC2=NC=C3C(=N2)N(C(=N3)NC4=C(C=C(C=C4)F)F)C5CCOCC5)O

DOS

IR

Vibrations