Geometry & MOs

Info

ID:	308915
PubChem CID:	126531850
Reduced:	BrClFNOH6C10 (1)
Stoich.:	ABCDEF6G10 (1)
Weight, g/mol:	544.185288
ΔH_f, kcal/mol:	-40.76
Dipole, Da:	2.02
IP(EA), eV:	-9.38(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[(1S)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]-2,2-difluoroethyl]-4-fluorophenyl]propan-2-ol

Drug info:

PubChemData

Smile

COC1=NC2=C(C=C(C=C2)Br)C(=C1F)Cl

DOS

IR

Vibrations