Geometry & MOs

Info

ID:	204815
PubChem CID:	80012668
Reduced:	BrN2O3C14H19 (1)
Stoich.:	AB2C3D14E19 (1)
Weight, g/mol:	310.187898
ΔH_f, kcal/mol:	-110.67
Dipole, Da:	3.01
IP(EA), eV:	-8.91(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3,3-dimethylbutane-1-thiol

Drug info:

PubChemData

Smile

CCCNC1COCC1C(=O)NC2=C(C=CC(=C2)Br)O

DOS

IR

Vibrations