Geometry & MOs

Info

ID:	77911
PubChem CID:	49674197
Reduced:	O4N5C14H17 (1)
Stoich.:	A4B5C14D17 (1)
Weight, g/mol:	490.215095
ΔH_f, kcal/mol:	-122.91
Dipole, Da:	5.32
IP(EA), eV:	-9.08(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

CC1=CN2C3=C(N=C2N1C(C(C)C)C(=O)O)N(C(=O)NC3=O)C

DOS

IR

Vibrations