Geometry & MOs

Info

ID:	330224
PubChem CID:	127247211
Reduced:	S2O3N4C13H16 (1)
Stoich.:	A2B3C4D13E16 (1)
Weight, g/mol:	345.114713
ΔH_f, kcal/mol:	-63.99
Dipole, Da:	4.33
IP(EA), eV:	-9.68(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C(=O)N2CCC(C2)C3=C(C=NN3)S(=O)(=O)C

DOS

IR

Vibrations