Geometry & MOs

Info

ID:	291858
PubChem CID:	113585080
Reduced:	BrON3C12H18 (1)
Stoich.:	ABC3D12E18 (1)
Weight, g/mol:	251.08254
ΔH_f, kcal/mol:	-12.14
Dipole, Da:	5.88
IP(EA), eV:	-8.99(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-chloro-4-[(3-methylcyclobutyl)amino]-2-prop-2-ynylpyridazin-3-one

Drug info:

PubChemData

Smile

CCCN1C(=O)C(=C(C=N1)NC(C)CC=C)Br

DOS

IR

Vibrations