Geometry & MOs

Info

ID:

226615

PubChem CID:

87544417

Reduced:

ClFSO4N5H27C30 (1)

Stoich.:

ABCD4E5F27G30 (1)

Weight, g/mol:

770.312562

ΔHf, kcal/mol:

-24.96

Dipole, Da:

8.76

IP(EA), eV:

 -8.59(-1.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CCN1CC2=CC=CC=C2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)/C(=N/S(=O)(=O)C5=CC(=C(C=C5)F)[N+](=O)[O-])/N

DOS

IR

Vibrations