Geometry & MOs

Info

ID:	165596
PubChem CID:	74573818
Reduced:	ClON2C13H18 (1)
Stoich.:	ABC2D13E18 (1)
Weight, g/mol:	274.203171
ΔH_f, kcal/mol:	2.12
Dipole, Da:	2.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.766043
Charge, e:	1

Chem-info

IUPAC name:

(3-cyclopropyl-1H-pyrazol-5-yl)methyl-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]azanium

Drug info:

PubChemData

Smile

C1C[NH+]2CCC1C(C2)OC3=C(C=C(C=C3)N)Cl

DOS

IR

Vibrations