Geometry & MOs

Info

ID:	152471
PubChem CID:	56311407
Reduced:	ClN4O4C22H25 (1)
Stoich.:	AB4C4D22E25 (1)
Weight, g/mol:	425.231456
ΔH_f, kcal/mol:	-62.77
Dipole, Da:	4.14
IP(EA), eV:	-9.28(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2,4-dimethyl-5-[2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CC(=O)N2CCN(CC2)C(C)C(=O)NC3=C(C=CC(=C3)[N+](=O)[O-])Cl

DOS

IR

Vibrations