Geometry & MOs

Info

ID:	218063
PubChem CID:	85088809
Reduced:	ClSO2N4C21H25 (1)
Stoich.:	ABC2D4E21F25 (1)
Weight, g/mol:	425.156241
ΔH_f, kcal/mol:	-27.94
Dipole, Da:	8.32
IP(EA), eV:	-8.42(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[4-(4-cyano-N-(2,2,2-trifluoroacetyl)anilino)butanoylamino]pent-4-enoate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2CC(C3C(NC(=S)NC3N2)N)C4=CC=C(C=C4)Cl)OC

DOS

IR

Vibrations