Geometry & MOs

Info

ID:	427721
PubChem CID:	135161695
Reduced:	PSN2O9C36H48 (1)
Stoich.:	ABC2D9E36F48 (1)
Weight, g/mol:	283.133907
ΔH_f, kcal/mol:	-352.52
Dipole, Da:	7.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.328715
Charge, e:	0

Chem-info

IUPAC name:

(4R)-4-(4-chlorobut-1-en-2-yl)-3-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-1-methylazetidin-2-one

Drug info:

PubChemData

Smile

CC[N+](=C(/C=C/C=C/C=C/1\C(C2=C(N1CCCO)C=CC(=C2)CC(=O)O)(C)CCCC(=O)O)PCCCO)C3=C(C=C(C=C3)S(=O)(=O)O)C

DOS

IR

Vibrations