Geometry & MOs

Info

ID:	189671
PubChem CID:	77887586
Reduced:	SO2N5C19H23 (1)
Stoich.:	AB2C5D19E23 (1)
Weight, g/mol:	427.204196
ΔH_f, kcal/mol:	-34.07
Dipole, Da:	2.64
IP(EA), eV:	-8.9(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol

Drug info:

PubChemData

Smile

CC1=C(C(=NC(=N1)NC)NC2CC(C(C2)O)CO)C3=NC4=CC=CC=C4S3

DOS

IR

Vibrations