Geometry & MOs

Info

ID:

181572

PubChem CID:

76761650

Reduced:

NO2C12H13 (4)

Stoich.:

AB2C12D13 (4)

Weight, g/mol:

993.239961

ΔHf, kcal/mol:

-246.19

Dipole, Da:

11.44

IP(EA), eV:

 -8.39(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(3,3-dimethylbutylamino)-4-methyl-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

CC1CCC(CC1)COC2=CC=C(C=C2)C3COC4=C(O3)C=C5CN(C(CC5=C4)C(=O)NC(CC6=CC=C(C=C6)C7=C(C(=NC=C7)C)C)C(=O)O)C(=O)C8=C(OC(=N8)C)C

DOS

IR

Vibrations