Geometry & MOs

Info

ID:	147610
PubChem CID:	53787266
Reduced:	ON4H27C28 (1)
Stoich.:	AB4C27D28 (1)
Weight, g/mol:	550.105471
ΔH_f, kcal/mol:	82.4
Dipole, Da:	5.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.330565
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-thiophen-2-ylpropanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC2C=C3C(=CC2=NCCO)[N+](=C4C=CC=CC4=N3)C5=CC=C(C=C5)C

DOS

IR

Vibrations