Geometry & MOs

Info

ID:	81132
PubChem CID:	49854385
Reduced:	ClS2F3O3N5H23C28 (1)
Stoich.:	AB2C3D3E5F23G28 (1)
Weight, g/mol:	553.199505
ΔH_f, kcal/mol:	-168.22
Dipole, Da:	5.67
IP(EA), eV:	-8.97(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carbonyl]amino]butanoate

Drug info:

PubChemData

Smile

C1CN(CCN1C(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=CC=CC4=C3N=CC=C4)C(=S)NC5=C(C=CC(=C5)C(F)(F)F)Cl

DOS

IR

Vibrations