Geometry & MOs

Info

ID:	840
PubChem CID:	3423
Reduced:	NO3H21C22 (1)
Stoich.:	AB3C21D22 (1)
Weight, g/mol:	347.152144
ΔH_f, kcal/mol:	-72.05
Dipole, Da:	3.59
IP(EA), eV:	-9.14(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C(=C(N1)C)C(=O)OC)C(=O)C2=CC=CC=C2CC3=CC=CC=C3

DOS

IR

Vibrations