Geometry & MOs

Info

ID:	162178
PubChem CID:	57393848
Reduced:	OS2N5H7C13 (1)
Stoich.:	AB2C5D7E13 (1)
Weight, g/mol:	498.208549
ΔH_f, kcal/mol:	133.2
Dipole, Da:	4.84
IP(EA), eV:	-9.15(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[5-fluoro-2-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride

Drug info:

PubChemData

Smile

C1=CN=C(N=C1)SC2=NN=C(O2)C3=CC=C(C=C3)N=C=S

DOS

IR

Vibrations