Geometry & MOs

Info

ID:	335069
PubChem CID:	127253875
Reduced:	ClN4O6H23C25 (1)
Stoich.:	AB4C6D23E25 (1)
Weight, g/mol:	431.257277
ΔH_f, kcal/mol:	-102.59
Dipole, Da:	2.61
IP(EA), eV:	-8.85(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6,8-dimethyl-1H-quinolin-4-one

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NCCC4=NC(=NO4)C5=CC=CC=N5

DOS

IR

Vibrations