Geometry & MOs

Info

ID:	141409
PubChem CID:	52874600
Reduced:	FS2N3O3H14C21 (1)
Stoich.:	AB2C3D3E14F21 (1)
Weight, g/mol:	396.160456
ΔH_f, kcal/mol:	16.01
Dipole, Da:	7.48
IP(EA), eV:	-9.4(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3aR,7aS)-1-(3-chlorobenzoyl)-N-(2-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=C(S2)CC(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])F)C4=CC=CS4

DOS

IR

Vibrations