Geometry & MOs

Info

ID:	187839
PubChem CID:	77633665
Reduced:	BrO2N3C28H28 (1)
Stoich.:	AB2C3D28E28 (1)
Weight, g/mol:	428.17475
ΔH_f, kcal/mol:	-1.17
Dipole, Da:	2.83
IP(EA), eV:	-8.42(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]-1-[(4-fluorophenyl)methyl]-2-methylpyrrolo[2,3-c]pyridine-5-carboxylic acid

Drug info:

PubChemData

Smile

CC1CCN(C2=CC=CC=C2N1)C(=O)C3=CC(=C(C=C3)C4=CC5=C(C=C4)NC=C5)OCCCBr

DOS

IR

Vibrations