Geometry & MOs

Info

ID:	138511
PubChem CID:	52377241
Reduced:	ClO2N4C21H32 (1)
Stoich.:	AB2C4D21E32 (1)
Weight, g/mol:	342.194343
ΔH_f, kcal/mol:	-89.16
Dipole, Da:	5.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754999
Charge, e:	0

Chem-info

IUPAC name:

[4-[[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl]-2,6-dimethylphenyl] acetate

Drug info:

PubChemData

Smile

C1CCC(CC1)NC(=O)NC2CC[NH+](CC2)CC(=O)NCC3=CC=C(C=C3)Cl

DOS

IR

Vibrations