Geometry & MOs

Info

ID:

422859

PubChem CID:

135118528

Reduced:

N3O3C13H17 (2)

Stoich.:

A3B3C13D17 (2)

Weight, g/mol:

358.21689

ΔHf, kcal/mol:

-130.12

Dipole, Da:

7.92

IP(EA), eV:

 -8.92(-1.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(4aS,8aS)-7-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

Drug info:

PubChemData

Smile

CC(C)[C@@H]1C(=O)NCCN2C=CN=C2C3=CC(=C(C=C3)OC)OCCN(CC(=O)N1)C(=O)[C@H]4CCC(=O)N4

DOS

IR

Vibrations