Geometry & MOs

Info

ID:

128237

PubChem CID:

51036823

Reduced:

Br2O3N9C26H28 (1)

Stoich.:

A2B3C9D26E28 (1)

Weight, g/mol:

976.425024

ΔHf, kcal/mol:

117.7

Dipole, Da:

8.41

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.871861

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CCC1=NC(=C(N1C)C[N+](C)(C)C/C=C/C(=O)NC2=NC=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)Br)Br)[N+](=O)[O-]

DOS

IR

Vibrations