Geometry & MOs

Info

ID:	429411
PubChem CID:	135169442
Reduced:	BrSO2N3H12C14 (1)
Stoich.:	ABC2D3E12F14 (1)
Weight, g/mol:	454.063317
ΔH_f, kcal/mol:	-1.85
Dipole, Da:	5.68
IP(EA), eV:	-8.61(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C2C(=CC(=C1)OCC3=CC(=NC=C3)Br)SC(=N2)N

DOS

IR

Vibrations