Geometry & MOs

Info

ID:	181631
PubChem CID:	76767680
Reduced:	BrN2O2C18H21 (1)
Stoich.:	AB2C2D18E21 (1)
Weight, g/mol:	509.220223
ΔH_f, kcal/mol:	-34.19
Dipole, Da:	4.95
IP(EA), eV:	-9.38(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1,4-dihydroxy-2-oxopentan-3-yl)-4-[4-[4-[3-(2-methoxyphenyl)propyl]phenyl]buta-1,3-diynyl]benzamide

Drug info:

PubChemData

Smile

CC(C1=CC=C(C=C1)C2=CC=C(C=C2)Br)NC(CN)C(=O)CO

DOS

IR

Vibrations