Geometry & MOs

Info

ID:

158972

PubChem CID:

57244329

Reduced:

NS2O6C19H24 (1)

Stoich.:

AB2C6D19E24 (1)

Weight, g/mol:

592.258515

ΔHf, kcal/mol:

-228.82

Dipole, Da:

3.1

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.760244

Charge, e:

 0

Chem-info

IUPAC name:

1-fluoro-N-[[(5S,8S,9S)-9-(4-fluorophenyl)-3-[2-propan-2-yloxy-5-[5-(trifluoromethyl)tetrazol-1-yl]pyridin-3-yl]-1-oxaspiro[4.4]non-3-en-8-yl]methyl]-2-methylpropan-2-amine

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H](C[N@@+]1(C(=O)CCSC(=O)C)C(=O)O)SC2=CC=C(C=C2)OC(=O)C

DOS

IR

Vibrations