Geometry & MOs

Info

ID:	141482
PubChem CID:	52881027
Reduced:	ON8C22H22 (1)
Stoich.:	AB8C22D22 (1)
Weight, g/mol:	401.140927
ΔH_f, kcal/mol:	105.76
Dipole, Da:	10.98
IP(EA), eV:	-9.38(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[[2-[(2S)-2-methyl-3-oxopiperazin-1-yl]acetyl]amino]-5-phenylthiophene-2-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C(=NC2=C(C=NN12)C#N)C)CCC(=O)N[C@@H](C3=CC=CC=C3)C4=NNC(=N4)C

DOS

IR

Vibrations