Geometry & MOs

Info

ID:	174965
PubChem CID:	75839363
Reduced:	O2N5C21H22 (1)
Stoich.:	A2B5C21D22 (1)
Weight, g/mol:	341.172599
ΔH_f, kcal/mol:	36.96
Dipole, Da:	16.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.811061
Charge, e:	-1

Chem-info

IUPAC name:

1-[(4-methylphenyl)methyl]-5-oxo-N-[3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propyl]pyrrolidine-3-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(N=NC2=O)C[NH2+]CC3=CN(C4=CC=CC=C43)CCC(=O)N

DOS

IR

Vibrations