Geometry & MOs

Info

ID:

426226

PubChem CID:

135142808

Reduced:

BrNOC19H28 (1)

Stoich.:

ABCD19E28 (1)

Weight, g/mol:

586.228363

ΔHf, kcal/mol:

-41.19

Dipole, Da:

4.59

IP(EA), eV:

 -8.77(-0.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]propanoate

Drug info:

PubChemData

Smile

CCCC/C(=C(/COCC1=CC=C(C=C1)CC)\N=C(C)Br)/C

DOS

IR

Vibrations