Geometry & MOs

Info

ID:	346216
PubChem CID:	127270707
Reduced:	N2O2C9H12 (2)
Stoich.:	A2B2C9D12 (2)
Weight, g/mol:	385.222623
ΔH_f, kcal/mol:	-132.32
Dipole, Da:	7.13
IP(EA), eV:	-8.79(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepane-1-carboxamide

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)N)C(=O)COC2=CC=CC(=C2)NC(=O)C3CC3

DOS

IR

Vibrations