Geometry & MOs

Info

ID:	245126
PubChem CID:	99437678
Reduced:	SCl2N2O3C18H18 (1)
Stoich.:	AB2C2D3E18F18 (1)
Weight, g/mol:	452.00416
ΔH_f, kcal/mol:	-105.49
Dipole, Da:	6.92
IP(EA), eV:	-8.67(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-bromo-2-[[(3R)-3-carbamoyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoate

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1Cl)S(=O)(=O)N2C[C@H](CC3=CC=CC=C32)C(=O)N)C)Cl

DOS

IR

Vibrations