Geometry & MOs

Info

ID:	190925
PubChem CID:	78076826
Reduced:	N3O5C21H23 (1)
Stoich.:	A3B5C21D23 (1)
Weight, g/mol:	631.246455
ΔH_f, kcal/mol:	-32.71
Dipole, Da:	6.15
IP(EA), eV:	-9.49(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[[6-[4-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]piperazin-1-yl]-2,4-dioxo-1,3-diazinan-1-yl]methyl]phenyl] isoquinoline-5-sulfonate

Drug info:

PubChemData

Smile

C1COCC(N1)C(C(=O)NO)NC(=O)C2=CC=C(C=C2)C#CC#CC3CC3CO

DOS

IR

Vibrations