Geometry & MOs

Info

ID:	397221
PubChem CID:	135029906
Reduced:	BrNSO3H10C12 (1)
Stoich.:	ABCD3E10F12 (1)
Weight, g/mol:	368.155849
ΔH_f, kcal/mol:	-69.23
Dipole, Da:	3.84
IP(EA), eV:	-9.51(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,9S)-16-(4-methylphenyl)sulfonyl-8,16-diazatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene

Drug info:

PubChemData

Smile

COC(C(=O)O)SC1=CC2=CC(=CN=C2C=C1)Br

DOS

IR

Vibrations