Geometry & MOs

Info

ID:

443458

PubChem CID:

135259100

Reduced:

SO4N6C24H28 (1)

Stoich.:

AB4C6D24E28 (1)

Weight, g/mol:

487.194598

ΔHf, kcal/mol:

-100.7

Dipole, Da:

3.55

IP(EA), eV:

 -8.94(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethanol

Drug info:

PubChemData

Smile

CC1=C2C(=O)NC3(N2C(=O)C(=C1)NC4=C5C=C(SC5=NC=N4)C(=O)N(C)CCOC)CCCCC3

DOS

IR

Vibrations