Geometry & MOs

Info

ID:

150204

PubChem CID:

53789891

Reduced:

N6S6O23H32C49 (1)

Stoich.:

A6B6C23D32E49 (1)

Weight, g/mol:

407.16925

ΔHf, kcal/mol:

-645.11

Dipole, Da:

5.27

IP(EA), eV:

 -9.44(-2.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-3-methoxy-2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,1-benzoxazin-2-yl]amino]butanoic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)N(C=O)C3=CC4=C(C=C3)C(=O)N(N4)C5=C6C(=CC(=CC6=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)N(C=O)C7=CC8=C(C=C7)C(=O)N(N8)C9=C1C(=CC(=CC1=C(C=C9)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

DOS

IR

Vibrations