Geometry & MOs

Info

ID:	378916
PubChem CID:	134228432
Reduced:	O2F4N7C26H27 (1)
Stoich.:	A2B4C7D26E27 (1)
Weight, g/mol:	543.220572
ΔH_f, kcal/mol:	-167.7
Dipole, Da:	3.67
IP(EA), eV:	-8.63(-1.07)
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-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC#CC(=O)N1CCCC(CCC1)N2C(=C(C(=N2)C3=CN(N=C3)CC4=C(C=CC(=C4)C(F)(F)F)F)C(=O)N)N

DOS

IR

Vibrations