Geometry & MOs

Info

ID:	366590
PubChem CID:	127320119
Reduced:	ON2C10H15 (2)
Stoich.:	AB2C10D15 (2)
Weight, g/mol:	371.243359
ΔH_f, kcal/mol:	-80.32
Dipole, Da:	3.94
IP(EA), eV:	-8.84(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(azepan-1-yl)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CCCN1CCC(CC1)CNC(=O)C2CC(=O)N(C2C3=CN=CC=C3)C

DOS

IR

Vibrations