Geometry & MOs

Info

ID:	144003
PubChem CID:	53297116
Reduced:	S2N7O7C30H30 (1)
Stoich.:	A2B7C7D30E30 (1)
Weight, g/mol:	468.092597
ΔH_f, kcal/mol:	-108.17
Dipole, Da:	5.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.792754
Charge, e:	0

Chem-info

IUPAC name:

N-(6-methoxy-1,3-benzothiazol-2-yl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)N2C(=O)C(N(C2=S)CC3=C(ON=[N+]3C)NC(=O)C4=CC=CC=C4)CC(=O)NC5=CC=C(C=C5)S(=O)(=O)N

DOS

IR

Vibrations