Geometry & MOs

Info

ID:	245041
PubChem CID:	99432220
Reduced:	BrN3O3H16C17 (1)
Stoich.:	AB3C3D16E17 (1)
Weight, g/mol:	390.263091
ΔH_f, kcal/mol:	-33.02
Dipole, Da:	6.4
IP(EA), eV:	-8.82(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-methyl-N-[2-[[(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-2-oxoethyl]carbamate

Drug info:

PubChemData

Smile

C1CCN(C1)C2=NN=C(C=C2)C(=O)OCC(=O)C3=CC=C(C=C3)Br

DOS

IR

Vibrations