Geometry & MOs

Info

ID:	420031
PubChem CID:	135110821
Reduced:	NO2C9H11 (2)
Stoich.:	AB2C9D11 (2)
Weight, g/mol:	336.14337
ΔH_f, kcal/mol:	-96.25
Dipole, Da:	2.32
IP(EA), eV:	-9.11(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S,5R)-9-(carboxymethyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-6-methylpyrimidine-4-carboxylic acid

Drug info:

PubChemData

Smile

COC1=COC(=CC1=O)CN(CC2CCCO2)CC3=CC=CC=N3

DOS

IR

Vibrations