Geometry & MOs

Info

ID:	334779
PubChem CID:	127253454
Reduced:	ClNO6C19H22 (1)
Stoich.:	ABC6D19E22 (1)
Weight, g/mol:	450.274324
ΔH_f, kcal/mol:	-218.22
Dipole, Da:	3.03
IP(EA), eV:	-8.85(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butan-1-one

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NCCCO

DOS

IR

Vibrations