Geometry & MOs

Info

ID:	165714
PubChem CID:	74586206
Reduced:	N2S2O3C11H15 (1)
Stoich.:	A2B2C3D11E15 (1)
Weight, g/mol:	281.038961
ΔH_f, kcal/mol:	-97.02
Dipole, Da:	3.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.766590
Charge, e:	0

Chem-info

IUPAC name:

4-(2-chlorophenyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-one

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C)C(=O)NC(CCSC)C(=O)[O-]

DOS

IR

Vibrations