Geometry & MOs

Info

ID:	67799
PubChem CID:	46507191
Reduced:	BrN3O3H10C13 (1)
Stoich.:	AB3C3D10E13 (1)
Weight, g/mol:	261.054969
ΔH_f, kcal/mol:	-66.46
Dipole, Da:	3.81
IP(EA), eV:	-8.95(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)acetic acid

Drug info:

PubChemData

Smile

C1=CC2=C(C=C1Br)C3=C(N2)C(=O)N(C=N3)CCC(=O)O

DOS

IR

Vibrations