Geometry & MOs

Info

ID:	237688
PubChem CID:	92720767
Reduced:	BrNO2C25H32 (1)
Stoich.:	ABC2D25E32 (1)
Weight, g/mol:	427.135448
ΔH_f, kcal/mol:	-60.6
Dipole, Da:	2.88
IP(EA), eV:	-8.8(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-4-(1,3-benzodioxol-5-yl)-1,3-diphenyl-2,4,6,7-tetrahydropyrazolo[3,4-e][1,4]thiazepine

Drug info:

PubChemData

Smile

C1CCC(CC1)[C@@](C2=CC=C(C=C2)Br)([C@H](CN3CCOCC3)C4=CC=CC=C4)O

DOS

IR

Vibrations