Geometry & MOs

Info

ID:	226097
PubChem CID:	87322801
Reduced:	ClNO2C9H19 (1)
Stoich.:	ABC2D9E19 (1)
Weight, g/mol:	370.214409
ΔH_f, kcal/mol:	-99.2
Dipole, Da:	6.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750909
Charge, e:	0

Chem-info

IUPAC name:

methyl (E)-7-[(1R,2S)-2-[4-(1-hydroxycyclobutyl)phenyl]-5-oxocyclopentyl]hept-5-enoate

Drug info:

PubChemData

Smile

CC(=CCC[N+](C)(C)C)C(=O)O.Cl

DOS

IR

Vibrations