Geometry & MOs

Info

ID:	49117
PubChem CID:	11528728
Reduced:	ClN3H8C12 (1)
Stoich.:	AB3C8D12 (1)
Weight, g/mol:	230.057909
ΔH_f, kcal/mol:	99.85
Dipole, Da:	4.87
IP(EA), eV:	-10.19(-1.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-hydroxyprop-1-ynyl)-7-methoxychromen-2-one

Drug info:

PubChemData

Smile

CC1=C(C(=C(N=N1)Cl)C#N)C2=CC=CC=C2

DOS

IR

Vibrations