Geometry & MOs

Info

ID:	61998
PubChem CID:	26716805
Reduced:	SN2O5C20H24 (1)
Stoich.:	AB2C5D20E24 (1)
Weight, g/mol:	494.151645
ΔH_f, kcal/mol:	-181.35
Dipole, Da:	7.74
IP(EA), eV:	-9.11(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

propan-2-yl 4-[[2-chloro-5-(4-ethylpiperazin-4-ium-1-yl)sulfonylbenzoyl]amino]benzoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N(C)CC(=O)NC2=CC=C(C=C2)C(=O)OC(C)C

DOS

IR

Vibrations