Geometry & MOs

Info

ID:	237733
PubChem CID:	92721142
Reduced:	OS2N3H17C18 (1)
Stoich.:	AB2C3D17E18 (1)
Weight, g/mol:	295.059089
ΔH_f, kcal/mol:	66.36
Dipole, Da:	7.73
IP(EA), eV:	-8.79(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-4-(2,3-difluorophenyl)-3-methyl-2,4-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-one

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N2C3=NC(=O)CS[C@H](C3=C(N2)C)C4=CC=CS4

DOS

IR

Vibrations