Geometry & MOs

Info

ID:	357639
PubChem CID:	127294312
Reduced:	SN6C18H22 (1)
Stoich.:	AB6C18D22 (1)
Weight, g/mol:	397.129649
ΔH_f, kcal/mol:	93.69
Dipole, Da:	5.09
IP(EA), eV:	-8.58(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole

Drug info:

PubChemData

Smile

CCC1=CC2=C(N=CN=C2S1)N3CCCN(CC3)C4=NN=C(C=C4)C

DOS

IR

Vibrations