Geometry & MOs

Info

ID:	378972
PubChem CID:	134228616
Reduced:	O3N4C16H24 (1)
Stoich.:	A3B4C16D24 (1)
Weight, g/mol:	541.241308
ΔH_f, kcal/mol:	-35.79
Dipole, Da:	8.82
IP(EA), eV:	-9.29(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-(1-but-2-ynoylazocan-5-yl)-3-[1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CCCCC1=CC(=C(C=C1)OCCOCCOC)N2C=NN=N2

DOS

IR

Vibrations