Geometry & MOs

Info

ID:

161419

PubChem CID:

57391616

Reduced:

NO5H22C23 (2)

Stoich.:

AB5C22D23 (2)

Weight, g/mol:

333.083493

ΔHf, kcal/mol:

-313.93

Dipole, Da:

11.43

IP(EA), eV:

 -8.49(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4aS,9aR)-7-(3-fluorophenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine

Drug info:

PubChemData

Smile

CC1=CC2=C(C(=C1C3=C(C\4=C(C(=C(C(=O)/C4=C\N[C@H](C(=O)O)C5=CC=CC=C5)O)C(C)C)C=C3C)O)O)/C(=C/N[C@H](C(=O)O)C6=CC=CC=C6)/C(=O)C(=C2C(C)C)O

DOS

IR

Vibrations