Geometry & MOs

Info

ID:	140268
PubChem CID:	52672201
Reduced:	BrNSO2C14H17 (1)
Stoich.:	ABCD2E14F17 (1)
Weight, g/mol:	341.00851
ΔH_f, kcal/mol:	-16.83
Dipole, Da:	9.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.988116
Charge, e:	0

Chem-info

IUPAC name:

N-[(4-bromothiophen-2-yl)methyl]-1-(3,5-dimethoxyphenyl)methanamine

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1)C[NH2+]CC2=CC(=CS2)Br)OC

DOS

IR

Vibrations