Geometry & MOs

Info

ID:

185247

PubChem CID:

77275096

Reduced:

N3O4C43H45 (1)

Stoich.:

A3B4C43D45 (1)

Weight, g/mol:

463.147824

ΔHf, kcal/mol:

-34.49

Dipole, Da:

6.46

IP(EA), eV:

 -8.56(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)COC2=CN=C(C=C2)OC3=CC(=C(C=C3)C=CC(=O)N4CCN(CC4)CC5=CC=C(C=C5)CCOC6=CC=C(C=C6)C)C

DOS

IR

Vibrations