Geometry & MOs

Info

ID:	360209
PubChem CID:	127300852
Reduced:	ON7C20H27 (1)
Stoich.:	AB7C20D27 (1)
Weight, g/mol:	393.219846
ΔH_f, kcal/mol:	59.64
Dipole, Da:	5.29
IP(EA), eV:	-8.93(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]sulfanyl-1-piperidin-1-ylethanone

Drug info:

PubChemData

Smile

CC(C)N1C2=NC=C(C=C2C=N1)C(=O)N3CCCN(CC3)CC4=CN(N=C4)C

DOS

IR

Vibrations