Geometry & MOs

Info

ID:	426624
PubChem CID:	135153025
Reduced:	N6O12C49H72 (1)
Stoich.:	A6B12C49D72 (1)
Weight, g/mol:	355.129632
ΔH_f, kcal/mol:	-507.62
Dipole, Da:	9.02
IP(EA), eV:	-9.03(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-ethyl-4,4-difluoro-3-methylisoquinolin-1-yl)-8-fluorocinnoline

Drug info:

Smile

CCC(C)C(C(CC(=O)N1CCC[C@H]1C(C(C)C(=O)NC(CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)[C@@H]3[C@H]4CC[C@H](C4)N3C(=O)CCOCCN5C(=O)C=CC5=O

DOS

IR

Vibrations