Geometry & MOs

Info

ID:	308039
PubChem CID:	125312383
Reduced:	ON3H5C7 (1)
Stoich.:	AB3C5D7 (1)
Weight, g/mol:	449.02542
ΔH_f, kcal/mol:	70.66
Dipole, Da:	9.0
IP(EA), eV:	-10.08(-2.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(6-chloro-2H-indol-3-yl)acetic acid

Drug info:

PubChemData

Smile

CC1=NC2=NC(=O)N=CC2=C1

DOS

IR

Vibrations