Geometry & MOs

Info

ID:	326222
PubChem CID:	126687196
Reduced:	ON2C22H28 (1)
Stoich.:	AB2C22D28 (1)
Weight, g/mol:	435.158579
ΔH_f, kcal/mol:	-6.29
Dipole, Da:	2.42
IP(EA), eV:	-8.69(0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1S,2S)-2-amino-2-[amino-[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

CC(CN1C[C@H]2CN(C[C@H]2C1)CC3=CC=CC=C3)C4=CC=C(C=C4)O

DOS

IR

Vibrations