Geometry & MOs

Info

ID:

192356

PubChem CID:

78259863

Reduced:

SO5N6C27H31 (1)

Stoich.:

AB5C6D27E31 (1)

Weight, g/mol:

501.15427

ΔHf, kcal/mol:

-94.19

Dipole, Da:

6.95

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.757011

Charge, e:

 1

Chem-info

IUPAC name:

1-[5-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl-dimethylazanium

Drug info:

PubChemData

Smile

CC(C)C[N+]1=C(C(C(=O)N(C1=O)C)C(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)C4=CC(=CC=C4)OC)N

DOS

IR

Vibrations