Geometry & MOs

Info

ID:

327332

PubChem CID:

126689564

Reduced:

NO3F4H31C32 (1)

Stoich.:

AB3C4D31E32 (1)

Weight, g/mol:

555.203271

ΔHf, kcal/mol:

-266.14

Dipole, Da:

4.75

IP(EA), eV:

 -9.15(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S,4R)-10-tert-butyl-8-[[6-fluoro-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromen-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

Drug info:

PubChemData

Smile

CCC(=O)O[C@H]1[C@H]2[C@@]1(C3=CN=C(C=C3C2)OCC4=CC5=C(C=C4F)C(CC5C6=CC=CC=C6C(F)(F)F)(C)C)C

DOS

IR

Vibrations