Geometry & MOs

Info

ID:	164822
PubChem CID:	74458244
Reduced:	N3O4C22H28 (1)
Stoich.:	A3B4C22D28 (1)
Weight, g/mol:	446.186201
ΔH_f, kcal/mol:	-79.24
Dipole, Da:	10.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.836640
Charge, e:	-1

Chem-info

IUPAC name:

2-[[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate

Drug info:

PubChemData

Smile

C[NH+](C)C(CNC(=O)CN1C(=O)CCOC2=CC=CC=C21)C3=CC=C(C=C3)OC

DOS

IR

Vibrations