Geometry & MOs

Info

ID:	128196
PubChem CID:	51034552
Reduced:	NO3C29H29 (1)
Stoich.:	AB3C29D29 (1)
Weight, g/mol:	314.127994
ΔH_f, kcal/mol:	-63.69
Dipole, Da:	3.47
IP(EA), eV:	-8.64(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-phenyl-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]propanenitrile

Drug info:

PubChemData

Smile

CC(C)(C)C/C(=C\1/C2=CC=CC=C2N(C1=O)CC3=CC(=CC=C3)C(=O)OC)/C4=CC=CC=C4

DOS

IR

Vibrations