Geometry & MOs

Info

ID:	395542
PubChem CID:	135025752
Reduced:	BO4C23H27 (1)
Stoich.:	AB4C23D27 (1)
Weight, g/mol:	352.132411
ΔH_f, kcal/mol:	-199.8
Dipole, Da:	4.94
IP(EA), eV:	-9.0(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2,4-dimethylbenzoyl)-1-pyrimidin-2-ylindole-5-carbonitrile

Drug info:

PubChemData

Smile

B1(OCC(CO1)(C)C)C2=CC=CC=C2CC/C(=C\C(=O)OC)/C3=CC=CC=C3

DOS

IR

Vibrations