Geometry & MOs

Info

ID:

233367

PubChem CID:

89853976

Reduced:

NF4O4H17C20 (1)

Stoich.:

AB4C4D17E20 (1)

Weight, g/mol:

479.255735

ΔHf, kcal/mol:

-334.03

Dipole, Da:

5.99

IP(EA), eV:

 -9.01(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-N-[(7S,8aR)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-2-N-(4,4-dimethyltetrazolo[5,1-c][1,4]benzoxazin-8-yl)-5-fluoropyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

C1C[C@@H]2[C@H](NC3=CC(=C(C=C3[C@@H]2OC1)OC(F)(F)F)F)C4=CC=C(C=C4)C(=O)O

DOS

IR

Vibrations