Geometry & MOs

Info

ID:	421959
PubChem CID:	135116913
Reduced:	SO2N3C13H17 (1)
Stoich.:	AB2C3D13E17 (1)
Weight, g/mol:	274.154209
ΔH_f, kcal/mol:	-43.58
Dipole, Da:	3.85
IP(EA), eV:	-9.1(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-amino-2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]pyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

CC1=NC=C(N1)CN(CCO)C(=O)CC2=CSC=C2

DOS

IR

Vibrations