Geometry & MOs

Info

ID:

310829

PubChem CID:

126587996

Reduced:

BrNOSC19H22 (1)

Stoich.:

ABCDE19F22 (1)

Weight, g/mol:

1195.549615

ΔHf, kcal/mol:

-9.77

Dipole, Da:

4.41

IP(EA), eV:

 -8.58(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(2R,32R)-5-(carboxymethylamino)-16-(2-methylpropanoylamino)-4,4',11,21,30,33-hexaoxo-16-[[3-oxo-3-[4-(3,8,11-trioxo-7-oxa-1,6-diazabicyclo[4.3.3]dodecan-9-yl)butylamino]propoxy]methyl]spiro[3,14,18,31-tetraoxa-10,22,28-triazabicyclo[25.5.1]tritriacontane-2,3'-oxazetidine]-32-yl]propanoic acid

Drug info:

PubChemData

Smile

CCC1=CC(=C(C=C1)OCC2=C(C(=CC=C2)Br)NC(=S)CC)C

DOS

IR

Vibrations