Geometry & MOs

Info

ID:	190751
PubChem CID:	78051833
Reduced:	SN2O3C22H22 (1)
Stoich.:	AB2C3D22E22 (1)
Weight, g/mol:	554.237664
ΔH_f, kcal/mol:	-45.33
Dipole, Da:	6.28
IP(EA), eV:	-8.85(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[1-[2-[[2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CCCNC(=O)C1=CSC(=N1)OC2=CC3=C(C=C2)OC(CC3)C4=CC=CC=C4

DOS

IR

Vibrations