Geometry & MOs

Info

ID:

316067

PubChem CID:

126629903

Reduced:

ClN5O6C36H46 (1)

Stoich.:

AB5C6D36E46 (1)

Weight, g/mol:

581.321334

ΔHf, kcal/mol:

-245.21

Dipole, Da:

2.52

IP(EA), eV:

 -9.05(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R)-1-(7-ethenylquinolin-2-yl)ethyl] 1-[(2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate

Drug info:

PubChemData

Smile

C[C@H](C1=CC2=CC(=NC=C2C=C1)C3=CC=CC(=C3)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N4CCC[C@H](N4)C(=O)OCC(C)(C)Cl)O

DOS

IR

Vibrations