Geometry & MOs

Info

ID:	405531
PubChem CID:	135074319
Reduced:	BO3C12H30 (1)
Stoich.:	AB3C12D30 (1)
Weight, g/mol:	395.152144
ΔH_f, kcal/mol:	-151.1
Dipole, Da:	0.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.497588
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[[2-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]benzoic acid

Drug info:

PubChemData

Smile

B([O+](CC)CC)([O+](CC)CC)[O+](CC)CC

DOS

IR

Vibrations