Geometry & MOs

Info

ID:	420578
PubChem CID:	135114061
Reduced:	OSN4C17H18 (1)
Stoich.:	ABC4D17E18 (1)
Weight, g/mol:	313.19026
ΔH_f, kcal/mol:	58.89
Dipole, Da:	5.77
IP(EA), eV:	-8.98(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N,N-dimethyl-1-[(1S,5S,6R,7R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine

Drug info:

PubChemData

Smile

C1COC2(CCN(CC2)C3=NN=C4N3C=CC=C4)C5=C1C=CS5

DOS

IR

Vibrations