Geometry & MOs

Info

ID:	429618
PubChem CID:	135169667
Reduced:	ClOF4N9H12C19 (1)
Stoich.:	ABC4D9E12F19 (1)
Weight, g/mol:	445.178376
ΔH_f, kcal/mol:	-41.99
Dipole, Da:	8.86
IP(EA), eV:	-9.15(-1.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-2-[[6-[[2-(2-hydroxyethylamino)pyrimidin-4-yl]methoxy]-4-methoxy-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

Drug info:

PubChemData

Smile

C1=CN2C(=CC=C(C2=N1)F)/N=C(/C(=C\N)/C(=O)NC3=CC(=C(N=C3)N4N=CC=N4)Cl)\C(F)(F)F

DOS

IR

Vibrations