Geometry & MOs

Info

ID:	137433
PubChem CID:	52207842
Reduced:	SN3O3C14H25 (1)
Stoich.:	AB3C3D14E25 (1)
Weight, g/mol:	337.02879
ΔH_f, kcal/mol:	-146.12
Dipole, Da:	1.27
IP(EA), eV:	-8.76(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-4-(7-chloro-1,3-benzodioxol-5-yl)-3-methyl-2,4-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-one

Drug info:

PubChemData

Smile

CC(C)CN1CCO[C@@H](C1)CNC(=O)CN2CCSC2=O

DOS

IR

Vibrations