Geometry & MOs

Info

ID:

170375

PubChem CID:

75223021

Reduced:

N5P5C10H12O20 (1)

Stoich.:

A5B5C10D12E20 (1)

Weight, g/mol:

477.271545

ΔHf, kcal/mol:

-790.27

Dipole, Da:

10.78

IP(EA), eV:

 -10.0(-2.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide

Drug info:

PubChemData

Smile

C1=NC2C(=NC(=NC2=O)N)N1C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])OP(=O)([O-])OP(=O)([O-])[O-])O

DOS

IR

Vibrations