Geometry & MOs

Info

ID:	429619
PubChem CID:	135169668
Reduced:	SO4N5C21H27 (1)
Stoich.:	AB4C5D21E27 (1)
Weight, g/mol:	481.189609
ΔH_f, kcal/mol:	-100.21
Dipole, Da:	5.59
IP(EA), eV:	-8.31(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C2C(=CC(=C1)OCC3=NC(=NC=C3)NCCO)SC(=N2)NC4CCCC[C@@H]4O

DOS

IR

Vibrations