Geometry & MOs

Info

ID:

322060

PubChem CID:

126668454

Reduced:

NSO4F8H19C29 (1)

Stoich.:

ABC4D8E19F29 (1)

Weight, g/mol:

501.124644

ΔHf, kcal/mol:

-443.86

Dipole, Da:

8.87

IP(EA), eV:

 -9.74(-1.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-fluoro-N-[[4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine

Drug info:

PubChemData

Smile

CC1=NC=C(C=C1)C2=C(C=CC(=C2)C(F)(F)F)[C@@]3(CCOC4=C3C=CC(=C4)S(=O)(=O)OC5=C(C(=C(C(=C5F)F)F)F)F)C

DOS

IR

Vibrations