Geometry & MOs

Info

ID:

49648

PubChem CID:

11533446

Reduced:

SN6O7C21H22 (1)

Stoich.:

AB6C7D21E22 (1)

Weight, g/mol:

502.176265

ΔHf, kcal/mol:

-126.42

Dipole, Da:

6.96

IP(EA), eV:

 -8.68(-2.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

8-[3-[[4-methyl-5-(2-methylpyridin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine

Drug info:

PubChemData

Smile

CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C3=C(C=C4C(=C3)C(=O)N(C(=O)N4)NS(=O)(=O)C)[N+](=O)[O-]

DOS

IR

Vibrations