Geometry & MOs

Info

ID:	135828
PubChem CID:	51941608
Reduced:	BrClOSN2C17H19 (1)
Stoich.:	ABCDE2F17G19 (1)
Weight, g/mol:	369.059515
ΔH_f, kcal/mol:	19.26
Dipole, Da:	5.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.034945
Charge, e:	1

Chem-info

IUPAC name:

(2,5-dichlorophenyl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-4-ium-1-yl]methanone

Drug info:

PubChemData

Smile

C1C[NH+](CCN(C1)C(=O)C2=C(C=CC(=C2)Br)Cl)CC3=CC=CS3

DOS

IR

Vibrations