Geometry & MOs

Info

ID:	169237
PubChem CID:	75077622
Reduced:	SN3O4C17H21 (1)
Stoich.:	AB3C4D17E21 (1)
Weight, g/mol:	431.143426
ΔH_f, kcal/mol:	-134.63
Dipole, Da:	7.36
IP(EA), eV:	-9.19(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[4-[amino(1,3-thiazol-2-yl)methyl]-4-propan-2-ylcyclohexyl]oxy-7-chloro-7H-isoquinolin-1-one

Drug info:

PubChemData

Smile

CCN1C2C(C(CC(N2)C3=CC=C(C=C3)OC)C(=O)O)C(=O)NC1=S

DOS

IR

Vibrations