Geometry & MOs

Info

ID:	323425
PubChem CID:	126674781
Reduced:	BrNOH14C16 (1)
Stoich.:	ABCD14E16 (1)
Weight, g/mol:	469.193689
ΔH_f, kcal/mol:	27.14
Dipole, Da:	5.74
IP(EA), eV:	-9.37(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(hydroxymethyl)-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-[2-(methylamino)pyrimidin-4-yl]oxycyclohexyl]urea

Drug info:

PubChemData

Smile

CCC1=CC(=C(C=C1)C)OC2=CC(=C(C=C2)C#N)Br

DOS

IR

Vibrations