Geometry & MOs

Info

ID:	132997
PubChem CID:	51459870
Reduced:	NO6H24C28 (1)
Stoich.:	AB6C24D28 (1)
Weight, g/mol:	440.151826
ΔH_f, kcal/mol:	-90.11
Dipole, Da:	12.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.998629
Charge, e:	0

Chem-info

IUPAC name:

ethyl (2S)-2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2[C@H](C(=C(C2=O)[O-])C(=O)/C=C/C3=CC=CC=C3)C4=C(C=C(C=C4)OC)OC

DOS

IR

Vibrations