Geometry & MOs

Info

ID:

184363

PubChem CID:

77151236

Reduced:

BrN5O6C42H55 (1)

Stoich.:

AB5C6D42E55 (1)

Weight, g/mol:

389.143429

ΔHf, kcal/mol:

-220.79

Dipole, Da:

8.57

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.750711

Charge, e:

 0

Chem-info

IUPAC name:

3-[2-carboxyethyl-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-hydroxyoxolan-2-yl]-hydroxymethyl]amino]propanoic acid

Drug info:

PubChemData

Smile

C[N+]1(CCC(CC1)OC(=O)NC2=C(C=CC(=C2)CCCC(=O)NC3=CC(=C(C=C3)CNCC(C4CCC(C5C4CCC(=O)N5)O)O)Br)C6=CC=CC=C6)C

DOS

IR

Vibrations