Geometry & MOs

Info

ID:

226102

PubChem CID:

87324215

Reduced:

FNOH16C19 (1)

Stoich.:

ABCD16E19 (1)

Weight, g/mol:

923.161711

ΔHf, kcal/mol:

-18.37

Dipole, Da:

1.48

IP(EA), eV:

 -9.11(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CCC1=CC(=C(C2=C1C=CC=N2)C3=CC(=CC=C3)F)CC=O

DOS

IR

Vibrations