Geometry & MOs

Info

ID:

423961

PubChem CID:

135120884

Reduced:

FN5O5C29H34 (1)

Stoich.:

AB5C5D29E34 (1)

Weight, g/mol:

332.293997

ΔHf, kcal/mol:

-178.95

Dipole, Da:

4.85

IP(EA), eV:

 -8.56(-0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3aR,6aS)-5-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)F)C(=O)N2CCOC3=C(C=CC(=C3)C4=NC=CN4CCNC(=O)[C@H](NC(=O)C2)C(C)C)OC

DOS

IR

Vibrations