Geometry & MOs

Info

ID:

185634

PubChem CID:

77323850

Reduced:

NO8C14H22 (2)

Stoich.:

AB8C14D22 (2)

Weight, g/mol:

441.143089

ΔHf, kcal/mol:

-706.39

Dipole, Da:

4.12

IP(EA), eV:

 -8.32(0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-chloro-3-methyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one

Drug info:

PubChemData

Smile

CC(=O)NC1C(C(C(OC1C2(C(OC(C(C2O)O)OCCC3=CC=C(C=C3)N)CO)OC4C(C(C(C(O4)CO)O)O)O)CO)O)O

DOS

IR

Vibrations