Geometry & MOs

Info

ID:

319485

PubChem CID:

126656299

Reduced:

ON2H48C53 (1)

Stoich.:

AB2C48D53 (1)

Weight, g/mol:

436.201159

ΔHf, kcal/mol:

199.41

Dipole, Da:

2.9

IP(EA), eV:

 -7.83(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[2-[3-(4a,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methyl]-1H-pyrazole-5-carboxamide

Drug info:

PubChemData

Smile

CC1CC=C2C(=C1)C(=CC3C2(CC=CC3)C)C4=C5C6=CC=CC=C6N(C5=C7C(=C4)C8=C(O7)C=CC(C8)C)C9=CC=C(C=C9)N(C1=CC=CCC1)C1=CC=CC=C1

DOS

IR

Vibrations