Geometry & MOs

Info

ID:

442231

PubChem CID:

135250701

Reduced:

SN2C12H12 (3)

Stoich.:

AB2C12D12 (3)

Weight, g/mol:

365.167417

ΔHf, kcal/mol:

141.89

Dipole, Da:

0.44

IP(EA), eV:

 -8.8(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-(4-methylsulfanylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidine

Drug info:

PubChemData

Smile

CC1(CSC(=N1)C2=CC=CC(=N2)C3=CC(=CC(=C3)C4=NC(=CC=C4)C5=NC(CS5)(C)C)C6=NC(=CC=C6)C7=NC(CS7)(C)C)C

DOS

IR

Vibrations