Geometry & MOs

Info

ID:

435371

PubChem CID:

135191307

Reduced:

O2N7C16H17 (1)

Stoich.:

A2B7C16D17 (1)

Weight, g/mol:

448.208611

ΔHf, kcal/mol:

37.9

Dipole, Da:

2.46

IP(EA), eV:

 -8.83(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[3-[(3aR,6aS)-5-[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]ethanone

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)CO)CN2C(NC3=C(N=C(N=C32)N4C=CC=N4)N)O

DOS

IR

Vibrations