Geometry & MOs

Info

ID:	326289
PubChem CID:	126687283
Reduced:	FN2O2C22H27 (1)
Stoich.:	AB2C2D22E27 (1)
Weight, g/mol:	448.190213
ΔH_f, kcal/mol:	-108.23
Dipole, Da:	2.92
IP(EA), eV:	-8.84(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-amino-1-[2-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3,3-dimethylurea

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations