Geometry & MOs

Info

ID:

59866

PubChem CID:

24900602

Reduced:

S2O11N15C35H65 (1)

Stoich.:

A2B11C15D35E65 (1)

Weight, g/mol:

360.090564

ΔHf, kcal/mol:

-499.74

Dipole, Da:

9.65

IP(EA), eV:

 -8.97(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinazoline

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)N

DOS

IR

Vibrations