Geometry & MOs

Info

ID:

442219

PubChem CID:

135250654

Reduced:

N5C65H89 (1)

Stoich.:

A5B65C89 (1)

Weight, g/mol:

257.164046

ΔHf, kcal/mol:

74.44

Dipole, Da:

4.66

IP(EA), eV:

 -8.15(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)C1=NC(C(N1C2=CC=CC(=C2)C3=CC(=CC(=N3)C4=CC(=CC=C4)N5C(=NC(C5(C(C)C)C(C)C)(C(C)C)C(C)C)C(C)C)C6=CC=C(C=C6)C7=CC=CC=C7)(C(C)C)C(C)C)(C(C)C)C(C)C

DOS

IR

Vibrations