Geometry & MOs

Info

ID:	308439
PubChem CID:	125333080
Reduced:	BrN2O3H5C6 (1)
Stoich.:	AB2C3D5E6 (1)
Weight, g/mol:	390.035353
ΔH_f, kcal/mol:	-42.76
Dipole, Da:	3.12
IP(EA), eV:	-10.07(-1.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-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=C(O[C@@H]1Br)[C@H]2N=NC(=O)O2

DOS

IR

Vibrations