Geometry & MOs

Info

ID:	328318
PubChem CID:	126700678
Reduced:	ON3H15C16 (1)
Stoich.:	AB3C15D16 (1)
Weight, g/mol:	404.170922
ΔH_f, kcal/mol:	40.17
Dipole, Da:	5.51
IP(EA), eV:	-8.58(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-cyclopropyl-2-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide

Drug info:

PubChemData

Smile

CC1=CC2=C3C(=C1)OCCCN3C(=N2)C4=CN=CC=C4

DOS

IR

Vibrations