Geometry & MOs

Info

ID:	434741
PubChem CID:	135175603
Reduced:	BrSF2O3N5C30H36 (1)
Stoich.:	ABC2D3E5F30G36 (1)
Weight, g/mol:	252.05136
ΔH_f, kcal/mol:	-153.36
Dipole, Da:	10.65
IP(EA), eV:	-9.3(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-bromo-6-but-1-en-2-yl-1,7-dimethylcyclohepta-1,3,5-triene

Drug info:

PubChemData

Smile

CN([C@H](C(=O)N1C2CCC1CC(C2)N)C(C3=CC=C(C=C3)Br)(F)F)S(=O)(=O)C4=CC5=CN(N=C5C=C4)CC6CCCC6

DOS

IR

Vibrations