Geometry & MOs

Info

ID:	83576
PubChem CID:	49858032
Reduced:	Br2N2O3H14C15 (1)
Stoich.:	A2B2C3D14E15 (1)
Weight, g/mol:	265.09819
ΔH_f, kcal/mol:	-61.11
Dipole, Da:	8.05
IP(EA), eV:	-8.5(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-chloropyridin-3-yl)-3-(3-ethylpent-1-yn-3-yl)urea

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)NC(=O)NC2=CC(=C(C=C2)OC)Br)Br

DOS

IR

Vibrations