Geometry & MOs

Info

ID:	353016
PubChem CID:	127284166
Reduced:	O2N5C18H19 (1)
Stoich.:	A2B5C18D19 (1)
Weight, g/mol:	387.299811
ΔH_f, kcal/mol:	1.03
Dipole, Da:	7.35
IP(EA), eV:	-9.14(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-2-piperidin-1-yl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one

Drug info:

PubChemData

Smile

CC1=C(C(=O)N2C(=N1)C=CN2)CC(=O)N3CCCC3C4=CC=NC=C4

DOS

IR

Vibrations