Geometry & MOs

Info

ID:	175394
PubChem CID:	75897128
Reduced:	O4N5C16H22 (1)
Stoich.:	A4B5C16D22 (1)
Weight, g/mol:	448.05686
ΔH_f, kcal/mol:	-35.97
Dipole, Da:	7.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.053157
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[[1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-5-bromothiophene-2-carboxamide

Drug info:

PubChemData

Smile

C1CN(CCC1O)CCCNC2=C(C(=O)[NH+]3C=CC=CC3=N2)[N+](=O)[O-]

DOS

IR

Vibrations