Geometry & MOs

Info

ID:	64446
PubChem CID:	29200659
Reduced:	N4O5C28H36 (1)
Stoich.:	A4B5C28D36 (1)
Weight, g/mol:	447.15291
ΔH_f, kcal/mol:	-169.09
Dipole, Da:	4.98
IP(EA), eV:	-8.54(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)C(=O)N2CCN(CC2)CCNC(=O)[C@@H]3CC(=O)N(C3)C4=CC=CC=C4)OCC

DOS

IR

Vibrations