Geometry & MOs

Info

ID:

80170

PubChem CID:

49833372

Reduced:

FN5O7C42H47 (1)

Stoich.:

AB5C7D42E47 (1)

Weight, g/mol:

584.180203

ΔHf, kcal/mol:

-227.57

Dipole, Da:

10.88

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.812176

Charge, e:

 0

Chem-info

IUPAC name:

[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

Drug info:

PubChemData

Smile

C[N+]1(CCC(CC1)OC(=O)NC2=C(C=C(C=C2)CCC(=O)NC3=C(C=C(C(=C3)OC)CNC[C@@H](C4=C5C=CC(=O)NC5=C(C=C4)O)O)F)C6=CC=CC=C6)C

DOS

IR

Vibrations