Geometry & MOs

Info

ID:	186199
PubChem CID:	77402871
Reduced:	IN3O3H25C27 (1)
Stoich.:	AB3C3D25E27 (1)
Weight, g/mol:	658.092296
ΔH_f, kcal/mol:	9.03
Dipole, Da:	5.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.476705
Charge, e:	0

Chem-info

IUPAC name:

5-chloro-1-[(2,5-difluorophenyl)methyl]-N-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonyl]-3-(2-oxopiperidin-3-yl)indole-2-carboxamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CC(C(=O)[N+]2=CC(=C3C=CC(=O)C=C3)NC(=C2N)CC4=CC=CC=C4)I

DOS

IR

Vibrations