Geometry & MOs

Info

ID:	43423
PubChem CID:	10321270
Reduced:	ClON8H17C22 (1)
Stoich.:	ABC8D17E22 (1)
Weight, g/mol:	444.171689
ΔH_f, kcal/mol:	122.19
Dipole, Da:	6.86
IP(EA), eV:	-9.16(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(4-chlorophenyl)-3-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,2,3-benzotriazin-4-one

Drug info:

PubChemData

Smile

CN1C=C(C=C1C2=C3C(=NN2CC4=C5C=C(C=CC5=NC=C4)Cl)N=C(N(C3=O)C)N)C#N

DOS

IR

Vibrations