Geometry & MOs

Info

ID:	243154
PubChem CID:	99216089
Reduced:	SO3N4H22C23 (1)
Stoich.:	AB3C4D22E23 (1)
Weight, g/mol:	380.23246
ΔH_f, kcal/mol:	-37.33
Dipole, Da:	3.94
IP(EA), eV:	-8.93(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[6-(cyclopropylamino)pyridin-3-yl]-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone

Drug info:

PubChemData

Smile

C1CC1C(=O)NC2=CC(=CC=C2)NC(=O)[C@H]3CSCN3C(=O)C4=CNC5=CC=CC=C54

DOS

IR

Vibrations