Geometry & MOs

Info

ID:	326252
PubChem CID:	126687237
Reduced:	ClFO2N7C20H25 (1)
Stoich.:	ABC2D7E20F25 (1)
Weight, g/mol:	435.194964
ΔH_f, kcal/mol:	-56.14
Dipole, Da:	4.53
IP(EA), eV:	-8.4(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[[(2Z)-2-(5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-ylidene)-5-fluoro-3,4-dihydro-1H-pyrimidin-6-yl]amino]cyclohexyl]-1,1-dimethylurea

Drug info:

PubChemData

Smile

CC(C)NC(=O)N1CCOC(C1)CNC2=NC(=NC=C2F)C3=CNC4C3=CC(=CN4)Cl

DOS

IR

Vibrations