Geometry & MOs

Info

ID:	42945
PubChem CID:	10317320
Reduced:	Cl2O2N4H12C17 (1)
Stoich.:	A2B2C4D12E17 (1)
Weight, g/mol:	375.119461
ΔH_f, kcal/mol:	-2.14
Dipole, Da:	2.76
IP(EA), eV:	-9.76(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-methylisoquinolin-5-yl)-3-[[4-(trifluoromethoxy)phenyl]methyl]urea

Drug info:

PubChemData

Smile

C1=CN=CC=C1C2=NNC(=O)C(=C2)C(=O)NCC3=CC(=CC(=C3)Cl)Cl

DOS

IR

Vibrations