Geometry & MOs

Info

ID:

172961

PubChem CID:

75575869

Reduced:

O26C53H62 (1)

Stoich.:

A26B53C62 (1)

Weight, g/mol:

485.240245

ΔHf, kcal/mol:

-1018.74

Dipole, Da:

12.15

IP(EA), eV:

 -8.04(-2.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)propyl]-1,2,3,3a,4,5,6,7a-octahydropyrazolo[3,4-b]pyridine

Drug info:

PubChemData

Smile

CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)O)(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O.C1=C(C=C(C(=C1O)O)O)C(=O)O.C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O

DOS

IR

Vibrations