Geometry & MOs

Info

ID:	298970
PubChem CID:	117664681
Reduced:	O2S2N6C9H14 (1)
Stoich.:	A2B2C6D9E14 (1)
Weight, g/mol:	339.20591
ΔH_f, kcal/mol:	-31.27
Dipole, Da:	4.62
IP(EA), eV:	-9.32(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(4aS,6R,7aR)-6-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-cyclopropylmethanone

Drug info:

PubChemData

Smile

CCC1=NSC(=N1)N.CCC1=NSC(=N1)NC(=O)O

DOS

IR

Vibrations