Geometry & MOs

Info

ID:	404907
PubChem CID:	135071698
Reduced:	OC12H13 (2)
Stoich.:	AB12C13 (2)
Weight, g/mol:	358.03169
ΔH_f, kcal/mol:	9.11
Dipole, Da:	2.24
IP(EA), eV:	-9.46(0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-bromo-6-ethynyl-4-methylphenyl)-3-(4-methoxyphenyl)urea

Drug info:

PubChemData

Smile

CCCCC(=O)[C@@]1(C[C@H]1C2=CC=CC=C2)C#CCOCC3=CC=CC=C3

DOS

IR

Vibrations