Geometry & MOs

Info

ID:	161073
PubChem CID:	57390681
Reduced:	BrFSN4H16C25 (1)
Stoich.:	ABCD4E16F25 (1)
Weight, g/mol:	372.98845
ΔH_f, kcal/mol:	119.56
Dipole, Da:	9.36
IP(EA), eV:	-8.71(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

10-(4-bromophenyl)-6,10-dihydro-3H-pyrazolo[4,3-g][4,1]benzothiazepin-7-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)F)C4=CC(=NC(=S)N4)C5=CC=C(C=C5)Br

DOS

IR

Vibrations