Geometry & MOs

Info

ID:	62642
PubChem CID:	26732600
Reduced:	ClN3O7H14C16 (1)
Stoich.:	AB3C7D14E16 (1)
Weight, g/mol:	442.135114
ΔH_f, kcal/mol:	-164.8
Dipole, Da:	5.78
IP(EA), eV:	-9.84(-1.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (E)-2-cyano-3-[4-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]phenyl]prop-2-enoate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC(=O)NCC1=CC=CO1)OC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl

DOS

IR

Vibrations