Geometry & MOs

Info

ID:	214203
PubChem CID:	84974618
Reduced:	N3O4C18H30 (1)
Stoich.:	A3B4C18D30 (1)
Weight, g/mol:	397.223966
ΔH_f, kcal/mol:	-167.45
Dipole, Da:	8.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754087
Charge, e:	1

Chem-info

IUPAC name:

[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium

Drug info:

PubChemData

Smile

CCCNC(=O)C[NH+](C)C(C)C(=O)C1=C(C(=C(N1)C)C(=O)OCC)C

DOS

IR

Vibrations