Geometry & MOs

Info

ID:	28730
PubChem CID:	829228
Reduced:	ClN2O3H15C16 (1)
Stoich.:	AB2C3D15E16 (1)
Weight, g/mol:	318.07712
ΔH_f, kcal/mol:	-68.58
Dipole, Da:	3.31
IP(EA), eV:	-9.4(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (4R)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate

Drug info:

PubChemData

Smile

CCC1=C([C@H](C(=C(O1)N)C#N)C2=CC(=CC=C2)Cl)C(=O)OC

DOS

IR

Vibrations