Geometry & MOs

Info

ID:	28729
PubChem CID:	829222
Reduced:	ClON4H13C15 (1)
Stoich.:	ABC4D13E15 (1)
Weight, g/mol:	318.07712
ΔH_f, kcal/mol:	55.96
Dipole, Da:	4.94
IP(EA), eV:	-9.21(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=C2[C@H](C(=C(OC2=NN1)N)C#N)C3=CC(=CC=C3)Cl

DOS

IR

Vibrations