Geometry & MOs

Info

ID:	420702
PubChem CID:	135114682
Reduced:	SO4N6C32H42 (1)
Stoich.:	AB4C6D32E42 (1)
Weight, g/mol:	344.23246
ΔH_f, kcal/mol:	-155.51
Dipole, Da:	8.08
IP(EA), eV:	-8.44(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(1-ethylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](NC(=O)C1)CC3=CNC4=CC=CC=C43)NC(=O)C5=C(N=C(S5)C)C)C(C)C

DOS

IR

Vibrations