Geometry & MOs

Info

ID:	390236
PubChem CID:	134997947
Reduced:	O2N4H23C25 (1)
Stoich.:	A2B4C23D25 (1)
Weight, g/mol:	446.135698
ΔH_f, kcal/mol:	53.57
Dipole, Da:	4.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.854653
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-N-[(1R)-2-(1-phenyl-1,2,4-triazol-4-ium-4-yl)-2,3-dihydro-1H-inden-1-yl]propanamide;perchlorate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=O)N[C@H]2C(CC3=CC=CC=C23)[N+]4=CN(N=C4)C5=CC=CC=C5

DOS

IR

Vibrations