Geometry & MOs

Info

ID:

310707

PubChem CID:

126584454

Reduced:

O4N7H49C63 (1)

Stoich.:

A4B7C49D63 (1)

Weight, g/mol:

610.162152

ΔHf, kcal/mol:

254.94

Dipole, Da:

4.66

IP(EA), eV:

 -8.09(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[6-(2,2,2-trifluoroethoxy)pyridin-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)C2CC3=C(CC2C(=O)OC)N=C(N=C3OC4=CC=CC(=C4)C5=C6C=CC(=C(C7=NC(=C(C8=NC(=C(C9=CC=C5N9)C1=CC=CC=C1)C=C8)C1=CC=CC=C1)C=C7)C1=CC=CC=C1)N6)C

DOS

IR

Vibrations