Geometry & MOs

Info

ID:

161273

PubChem CID:

57391220

Reduced:

FN5O5C42H48 (1)

Stoich.:

AB5C5D42E48 (1)

Weight, g/mol:

397.100874

ΔHf, kcal/mol:

-172.83

Dipole, Da:

4.83

IP(EA), eV:

 -8.68(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide

Drug info:

PubChemData

Smile

C[C@H](C1=CC=CC=C1)NC(=O)[C@@H](CC(=O)N2CCC(CC2)N3CCCCC3)N4[C@@H]([C@@H](C4=O)N5[C@H](COC5=O)C6=CC=CC=C6)/C=C/C7=CC(=CC=C7)F

DOS

IR

Vibrations