Geometry & MOs

Info

ID:	43394
PubChem CID:	10321225
Reduced:	O7H20C26 (1)
Stoich.:	A7B20C26 (1)
Weight, g/mol:	444.188544
ΔH_f, kcal/mol:	-190.82
Dipole, Da:	5.78
IP(EA), eV:	-9.3(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1,3-dimethylisoquinolin-5-yl)-3-[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea

Drug info:

PubChemData

Smile

CC1=COC2=C1C(=O)C(=O)C3=C2C4=C(C=C3)C(CCC4)(C(=O)OC)OC(=O)C5=CC=CC=C5

DOS

IR

Vibrations