Geometry & MOs

Info

ID:	429424
PubChem CID:	135169473
Reduced:	SN2O2C9H10 (1)
Stoich.:	AB2C2D9E10 (1)
Weight, g/mol:	434.117939
ΔH_f, kcal/mol:	-41.51
Dipole, Da:	2.27
IP(EA), eV:	-8.17(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-2-[[6-[(2-chloropyrimidin-4-yl)methoxy]-4-methoxy-7-methyl-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

Drug info:

PubChemData

Smile

CC1=C2C(=C(C=C1O)OC)N=C(S2)N

DOS

IR

Vibrations