Geometry & MOs

Info

ID:

449892

PubChem CID:

135302344

Reduced:

SO3N4C29H30 (1)

Stoich.:

AB3C4D29E30 (1)

Weight, g/mol:

542.22418

ΔHf, kcal/mol:

-24.23

Dipole, Da:

4.95

IP(EA), eV:

 -8.7(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[5-(1,1-difluoroethyl)-1,3-benzoxazol-2-yl]phenyl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

CN(C)C(=O)N(C1CCN(CC1)C(=O)C2=CC=CC(=C2)C3=NC4=C(S3)C=C(C=C4)OC)C5=CC=CC=C5

DOS

IR

Vibrations