Geometry & MOs

Info

ID:	362396
PubChem CID:	127307741
Reduced:	ON3C10H12 (2)
Stoich.:	AB3C10D12 (2)
Weight, g/mol:	316.201159
ΔH_f, kcal/mol:	29.72
Dipole, Da:	6.56
IP(EA), eV:	-8.87(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone

Drug info:

PubChemData

Smile

CN1C=C(C=N1)CN2CCCN(CC2)C(=O)C3=NN(C4=CC=CC=C4C3=O)C

DOS

IR

Vibrations