Geometry & MOs

Info

ID:	189837
PubChem CID:	77911331
Reduced:	NS2O4H25C30 (1)
Stoich.:	AB2C4D25E30 (1)
Weight, g/mol:	402.166746
ΔH_f, kcal/mol:	-35.88
Dipole, Da:	1.39
IP(EA), eV:	-9.07(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C(=O)C=CC2=CC=C(C=C2)C=C3C(=O)N(C(=S)S3)C(CC4=CC=CC=C4)C(=O)O)C

DOS

IR

Vibrations