Geometry & MOs

Info

ID:	193406
PubChem CID:	78391541
Reduced:	BrN2O2C35H35 (1)
Stoich.:	AB2C2D35E35 (1)
Weight, g/mol:	698.21441
ΔH_f, kcal/mol:	41.25
Dipole, Da:	3.66
IP(EA), eV:	-9.2(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(4-bromophenyl)-4-[[3-methyl-2-(tritylamino)pentanoyl]amino]but-2-ynyl] benzoate

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NCC#CC(C1=CC=C(C=C1)Br)O)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations