Geometry & MOs

Info

ID:	244075
PubChem CID:	99309625
Reduced:	ClFN3O3C21H23 (1)
Stoich.:	ABC3D3E21F23 (1)
Weight, g/mol:	458.198777
ΔH_f, kcal/mol:	-128.22
Dipole, Da:	3.26
IP(EA), eV:	-8.22(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2R)-4-methylsulfanyl-1-oxo-1-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]butan-2-yl]furan-2-carboxamide

Drug info:

PubChemData

Smile

C1CN(CCN1C2=CC=CC=C2)C(=O)CCNC(=O)COC3=C(C=C(C=C3)F)Cl

DOS

IR

Vibrations