Geometry & MOs

Info

ID:

226607

PubChem CID:

87544363

Reduced:

SN4O4H30C32 (1)

Stoich.:

AB4C4D30E32 (1)

Weight, g/mol:

752.321983

ΔHf, kcal/mol:

-0.69

Dipole, Da:

4.05

IP(EA), eV:

 -8.27(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2R)-heptan-2-yl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NC2CC2)NC3=NC(=C(S3)C(=O)NCC4=CC=CC=C4)C5=COC=C(O5)C6=CC=CCC6

DOS

IR

Vibrations