Geometry & MOs

Info

ID:

375943

PubChem CID:

134221940

Reduced:

FNO6C34H36 (1)

Stoich.:

ABC6D34E36 (1)

Weight, g/mol:

492.07726

ΔHf, kcal/mol:

-256.6

Dipole, Da:

10.84

IP(EA), eV:

 -8.61(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-amino-1-[3-[(E)-4-[4-(aminomethyl)-3-bromophenyl]-1,1,1-trifluorobut-3-en-2-yl]-5-methylphenyl]pyrimidin-2-one

Drug info:

PubChemData

Smile

CC1=CC2=C(C=CN2C(=O)C3=CC(=C(C=C3)OC)C)C(=C1[C@@H](C(=O)O)OC(C)(C)C)C4=CC(=C5C(=C4C)CCCO5)F

DOS

IR

Vibrations