Geometry & MOs

Info

ID:

299762

PubChem CID:

117689216

Reduced:

N4O7F8C88H100 (1)

Stoich.:

A4B7C8D88E100 (1)

Weight, g/mol:

446.211804

ΔHf, kcal/mol:

-543.63

Dipole, Da:

7.13

IP(EA), eV:

 -8.3(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-cyclopropyl-7-[fluoro-[2-(6-methylpyridin-2-yl)oxolan-2-yl]methyl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

Drug info:

PubChemData

Smile

CCCCC(CC)CN1C2=C(C=C(C=C2)C(=O)CC(C)CC(C)(C)C)C3=C1C4=CC=CC=C4C(=C3)CC(=O)O/N=C/C5=CC=C(C=C5)OCC(C(C(C(COC6=CC=C(C=C6)C(=O)C7=CC8=C(C9=CC=CC=C97)N(C1=C8C=C(C=C1)/C(=N\O)/CC(C)CC(C)(C)C)CC(CC)CCCC)(F)F)(F)F)(F)F)(F)F

DOS

IR

Vibrations