Geometry & MOs

Info

ID:	390762
PubChem CID:	135000810
Reduced:	NO2C9H13 (2)
Stoich.:	AB2C9D13 (2)
Weight, g/mol:	348.175916
ΔH_f, kcal/mol:	-101.91
Dipole, Da:	4.52
IP(EA), eV:	-9.58(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2R)-3-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]-2-phenylpropanoate

Drug info:

PubChemData

Smile

C[C@@H]([C@H](C1=CC=CC=C1)O[C@@H](C[N+](=O)[O-])C2CCCCC2)NC=O

DOS

IR

Vibrations