Geometry & MOs

Info

ID:	49279
PubChem CID:	11532621
Reduced:	BrO2N3C23H26 (1)
Stoich.:	AB2C3D23E26 (1)
Weight, g/mol:	456.153301
ΔH_f, kcal/mol:	-34.98
Dipole, Da:	6.21
IP(EA), eV:	-8.83(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]-3-(2-fluorophenyl)urea;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CC1=NC2=C(C=C(C=C2)Br)C(=O)N1C3=CC=C(C=C3)OCCCN4CCCCC4

DOS

IR

Vibrations