Geometry & MOs

Info

ID:	344270
PubChem CID:	127267446
Reduced:	O2N3C18H21 (1)
Stoich.:	A2B3C18D21 (1)
Weight, g/mol:	311.138225
ΔH_f, kcal/mol:	-21.88
Dipole, Da:	4.13
IP(EA), eV:	-9.67(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[2-oxo-2-[3-(5-oxo-1,2-dihydropyrazol-3-yl)pyrrolidin-1-yl]ethyl]amino]benzonitrile

Drug info:

PubChemData

Smile

CN1C=NC=C1C(=O)NC(C2=CC=CC=C2)C3(CC=CC3)CO

DOS

IR

Vibrations