Geometry & MOs

Info

ID:	308440
PubChem CID:	125333081
Reduced:	ClFSO2N4H12C17 (1)
Stoich.:	ABCD2E4F12G17 (1)
Weight, g/mol:	390.035353
ΔH_f, kcal/mol:	6.38
Dipole, Da:	8.21
IP(EA), eV:	-9.05(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-1-(4-chloro-2-fluorophenyl)-4-[(3R)-2-oxo-3H-pyridin-3-yl]-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one

Drug info:

PubChemData

Smile

C1C(=O)N=C2C(=CNN2C3=C(C=C(C=C3)Cl)F)[C@@H](S1)[C@H]4C=CC=NC4=O

DOS

IR

Vibrations