Geometry & MOs

Info

ID:

180602

PubChem CID:

76659570

Reduced:

ClSN4O6H37C46 (1)

Stoich.:

ABC4D6E37F46 (1)

Weight, g/mol:

907.199811

ΔHf, kcal/mol:

-65.04

Dipole, Da:

5.68

IP(EA), eV:

 -9.08(-0.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[8-[(5-cyano-6-methylsulfanylpyridin-2-yl)methyl]-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid

Drug info:

PubChemData

Smile

C1C(N(CC2=CC3=C(CC(=O)C(O3)C4=CC=C(C=C4)OCC5=CC(=CC=C5)Cl)C=C21)CC6=NC=CS6)C(=O)NC(CC7=CC=C(C=C7)C8=CC=C(C=C8)C#N)C(=O)O

DOS

IR

Vibrations