Geometry & MOs

Info

ID:	326262
PubChem CID:	126687250
Reduced:	O2N3C27H37 (1)
Stoich.:	A2B3C27D37 (1)
Weight, g/mol:	447.218287
ΔH_f, kcal/mol:	-76.79
Dipole, Da:	3.75
IP(EA), eV:	-8.9(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1R,2R)-2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-aminocyclohexyl]benzamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations