Geometry & MOs

Info

ID:	417821
PubChem CID:	135102821
Reduced:	O5N8C33H42 (1)
Stoich.:	A5B8C33D42 (1)
Weight, g/mol:	334.200491
ΔH_f, kcal/mol:	-144.91
Dipole, Da:	4.69
IP(EA), eV:	-8.91(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-methylpyrazol-1-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](CN(CC(=O)N[C@H](C2=NC(=NN2CC(=O)N1)C)CC3=CC=CC=C3)C(=O)C4=C(N=C5CCCC5=C4)OC)C(C)C

DOS

IR

Vibrations