Geometry & MOs

Info

ID:

15566

PubChem CID:

444398

Reduced:

O7N8C21H39 (1)

Stoich.:

A7B8C21D39 (1)

Weight, g/mol:

515.294171

ΔHf, kcal/mol:

-310.41

Dipole, Da:

8.4

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.753550

Charge, e:

 1

Chem-info

IUPAC name:

[(4S)-5-amino-4-[[(2S,3R)-3-[[(Z)-2-[[(4R)-4-amino-5-hydroxypentanoyl]-methylamino]but-2-enoyl]amino]-3-carboxy-2-methylpropanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium

Drug info:

PubChemData

Smile

C/C=C(/C(=O)N[C@H]([C@H](C)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)N)C(=O)O)\N(C)C(=O)CC[C@H](CO)N

DOS

IR

Vibrations