Geometry & MOs

Info

ID:	335009
PubChem CID:	127253815
Reduced:	ClN2O6C22H27 (1)
Stoich.:	AB2C6D22E27 (1)
Weight, g/mol:	422.108956
ΔH_f, kcal/mol:	-228.28
Dipole, Da:	9.04
IP(EA), eV:	-8.86(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,4,5-trifluoro-N-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]benzamide

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N)NC1=CC(=O)[C@@]2([C@@H](C1)C)C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl

DOS

IR

Vibrations