Geometry & MOs

Info

ID:

47271

PubChem CID:

10531037

Reduced:

BrN2O6H27C28 (1)

Stoich.:

AB2C6D27E28 (1)

Weight, g/mol:

567.196528

ΔHf, kcal/mol:

-131.7

Dipole, Da:

4.38

IP(EA), eV:

 -8.79(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-[(2S)-4-(carboxymethyl)-2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-3-oxopropyl]benzoic acid

Drug info:

PubChemData

Smile

CO[C@H]1[C@@H]([C@@H]([C@H]2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)Br)OC(=O)/C=N/N(C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations