Geometry & MOs

Info

ID:	378918
PubChem CID:	134228434
Reduced:	O2F3N7C27H30 (1)
Stoich.:	A2B3C7D27E30 (1)
Weight, g/mol:	455.206973
ΔH_f, kcal/mol:	-126.94
Dipole, Da:	3.09
IP(EA), eV:	-8.57(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-3-(1-benzylpyrazol-4-yl)-1-[(1S,3R)-7-but-2-ynoyl-7-azatricyclo[3.3.0.01,4]octan-3-yl]pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations