Geometry & MOs

Info

ID:

176353

PubChem CID:

76036998

Reduced:

N4O5C29H30 (1)

Stoich.:

A4B5C29D30 (1)

Weight, g/mol:

489.232223

ΔHf, kcal/mol:

-15.14

Dipole, Da:

11.67

IP(EA), eV:

 -8.66(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-N-(7-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

CC1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)CN4CCC(CC4)OC5=CC6=CC=CC=C6C=C5

DOS

IR

Vibrations