Geometry & MOs

Info

ID:	308441
PubChem CID:	125333083
Reduced:	ClFSO2N4H12C17 (1)
Stoich.:	ABCD2E4F12G17 (1)
Weight, g/mol:	390.035353
ΔH_f, kcal/mol:	5.32
Dipole, Da:	4.7
IP(EA), eV:	-9.2(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R)-1-(4-chloro-2-fluorophenyl)-4-[(3S)-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