Geometry & MOs

Info

ID:	150044
PubChem CID:	53789729
Reduced:	CO2N5 (1)
Stoich.:	AB2C5 (1)
Weight, g/mol:	433.156848
ΔH_f, kcal/mol:	125.24
Dipole, Da:	4.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.804686
Charge, e:	0

Chem-info

IUPAC name:

2-[2-chloro-5-(2,5-dihydroxy-3-prop-1-en-2-ylpyrrol-1-yl)-4-fluoroanilino]-N,N-bis(prop-2-enyl)propanamide

Drug info:

PubChemData

Smile

C(#N)O[N+](=O)N=[N+]=[N-]

DOS

IR

Vibrations