Geometry & MOs

Info

ID:	419925
PubChem CID:	135109818
Reduced:	N3O3C23H27 (1)
Stoich.:	A3B3C23D27 (1)
Weight, g/mol:	349.21139
ΔH_f, kcal/mol:	-91.88
Dipole, Da:	3.54
IP(EA), eV:	-9.55(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S,5R)-7-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid

Drug info:

PubChemData

Smile

CC1=NC=CC(=C1C(=O)N2CC[C@]3(CCCN([C@@H]3C2)C)C(=O)O)C4=CC=CC=C4

DOS

IR

Vibrations