Geometry & MOs

Info

ID:	334059
PubChem CID:	127252611
Reduced:	ClN3O6H22C23 (1)
Stoich.:	AB3C6D22E23 (1)
Weight, g/mol:	447.263425
ΔH_f, kcal/mol:	-137.08
Dipole, Da:	4.32
IP(EA), eV:	-8.9(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-4-oxobutyl]-1,2,3-benzotriazin-4-one

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NC4=CC=CC(=C4)/C(=N/O)/N

DOS

IR

Vibrations