Geometry & MOs

Info

ID:	59727
PubChem CID:	24894998
Reduced:	FSN3O4C18H18 (1)
Stoich.:	ABC3D4E18F18 (1)
Weight, g/mol:	407.220892
ΔH_f, kcal/mol:	-142.48
Dipole, Da:	1.92
IP(EA), eV:	-8.87(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)CSC2=NC=NC3=C2C=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)F

DOS

IR

Vibrations