Geometry & MOs

Info

ID:	424352
PubChem CID:	135122325
Reduced:	ON3C11H13 (2)
Stoich.:	AB3C11D13 (2)
Weight, g/mol:	440.136366
ΔH_f, kcal/mol:	14.96
Dipole, Da:	5.11
IP(EA), eV:	-8.05(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C(=NC(=N2)NCCN)NCCC3=CNC4=CC=CC=C43)OC

DOS

IR

Vibrations