Geometry & MOs

Info

ID:	323315
PubChem CID:	126674122
Reduced:	NSO2H13C14 (1)
Stoich.:	ABC2D13E14 (1)
Weight, g/mol:	396.15777
ΔH_f, kcal/mol:	-18.0
Dipole, Da:	4.87
IP(EA), eV:	-8.27(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-5-chloro-2-N-(1-pyridin-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

CSC1=CC=CC=C1N/C=C\2/C=C(C=CC2=O)O

DOS

IR

Vibrations