Geometry & MOs

Info

ID:

233365

PubChem CID:

89853753

Reduced:

NCl2O2C21H21 (1)

Stoich.:

AB2C2D21E21 (1)

Weight, g/mol:

469.217241

ΔHf, kcal/mol:

-69.45

Dipole, Da:

1.85

IP(EA), eV:

 -8.1(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-N-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-5-fluoro-2-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N[C@H]([C@@H]3[C@H]2CCC3)C4=C(C=C(C=C4Cl)C(=O)OC)Cl

DOS

IR

Vibrations