Geometry & MOs

Info

ID:

190993

PubChem CID:

78092105

Reduced:

NOC14H16 (2)

Stoich.:

ABC14D16 (2)

Weight, g/mol:

463.238353

ΔHf, kcal/mol:

-17.92

Dipole, Da:

2.56

IP(EA), eV:

 -8.24(0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-fluoro-4-[4-(2-methylpiperazine-1-carbonyl)-3-(2-phenylethenyl)-1,2,3,3a,4,5,7,7a-octahydropyrazolo[3,4-b]pyridin-6-ylidene]cyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

C1CC1CN2CCC34C5C6CCC3(C2CC7=C4C=C(C=C7)O)OC5CN6C8=CC=CC=C8

DOS

IR

Vibrations