Geometry & MOs

Info

ID:

177564

PubChem CID:

76199450

Reduced:

SN2O7C29H32 (1)

Stoich.:

AB2C7D29E32 (1)

Weight, g/mol:

519.276693

ΔHf, kcal/mol:

-202.87

Dipole, Da:

4.93

IP(EA), eV:

 -9.04(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[8-[3-(dimethylamino)prop-1-ynyl]-2-(1-hydroxypropan-2-yl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide

Drug info:

PubChemData

Smile

CC1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3)OC1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)C(C)CO

DOS

IR

Vibrations