Geometry & MOs

Info

ID:	133826
PubChem CID:	51595699
Reduced:	BrO2N4C21H26 (1)
Stoich.:	AB2C4D21E26 (1)
Weight, g/mol:	361.158589
ΔH_f, kcal/mol:	-48.51
Dipole, Da:	10.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754817
Charge, e:	1

Chem-info

IUPAC name:

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-prop-2-enyl-(thiophen-2-ylmethyl)azanium

Drug info:

PubChemData

Smile

C[NH+](CC(=O)NC1=CC=C(C=C1)N2CCCC2)CC(=O)NC3=CC=CC=C3Br

DOS

IR

Vibrations