Geometry & MOs

Info

ID:

318517

PubChem CID:

126651627

Reduced:

N6H80C113 (1)

Stoich.:

A6B80C113 (1)

Weight, g/mol:

699.400069

ΔHf, kcal/mol:

479.72

Dipole, Da:

3.29

IP(EA), eV:

 -8.04(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2-[4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[2,3,5-trideuterio-6-methyl-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

Drug info:

PubChemData

Smile

CN1C2=CC=CC=C2C3=C(C=CC=C31)C4=CC=C(C=C4)C5=CC=C(C=C5)N(C6=CC=CC=C6)C7=CC=CC(=C7)C8=CC=C(C=C8)N9C1=CC=CC(=C1C1=CC2=CC=CC=C2C=C19)C1=CC=C(C=C1)N(C)C1=CC=CC(=C1)C1=CC=C(C=C1)N1C2=CC=CC(=C2C2=CC3=CC=CC=C3C=C21)C1=CC=C(C=C1)C1=CC=C(C=C1)N(C)C1=CC=CC=C1

DOS

IR

Vibrations