Geometry & MOs

Info

ID:	134279
PubChem CID:	51671839
Reduced:	N2C22H31 (1)
Stoich.:	A2B22C31 (1)
Weight, g/mol:	442.210387
ΔH_f, kcal/mol:	55.87
Dipole, Da:	3.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756055
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2,4-dimethyl-5-[2-[(2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate

Drug info:

PubChemData

Smile

C[C@H](CCC1=CC=CC=C1)[NH2+]C2CCN(CC2)CC3=CC=CC=C3

DOS

IR

Vibrations