Geometry & MOs

Info

ID:	342594
PubChem CID:	127265754
Reduced:	NOC11H11 (2)
Stoich.:	ABC11D11 (2)
Weight, g/mol:	259.157229
ΔH_f, kcal/mol:	-6.38
Dipole, Da:	5.78
IP(EA), eV:	-9.13(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3,5-dimethylphenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C)CC(=O)NC2CCC3=C2C=C(C=C3)C4=CC=CC=C4

DOS

IR

Vibrations