Geometry & MOs

Info

ID:	321450
PubChem CID:	126666061
Reduced:	ClN3O3H18C21 (1)
Stoich.:	AB3C3D18E21 (1)
Weight, g/mol:	511.187634
ΔH_f, kcal/mol:	-11.05
Dipole, Da:	2.68
IP(EA), eV:	-8.97(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[3-[1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-ium-1-yl]phenyl]-1-(2-chlorophenyl)-N-(cyclopropylmethyl)methanamine

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)O)C2=NN(C(=O)C3=C2ON=C3C)C(C)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations