Geometry & MOs

Info

ID:	429370
PubChem CID:	135169393
Reduced:	SN4C9H12 (1)
Stoich.:	AB4C9D12 (1)
Weight, g/mol:	515.150637
ΔH_f, kcal/mol:	56.81
Dipole, Da:	3.17
IP(EA), eV:	-8.42(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C)NC1=NSC2=NC=CN=C12

DOS

IR

Vibrations