Geometry & MOs

Info

ID:	311772
PubChem CID:	126597667
Reduced:	SN3O5C13H23 (1)
Stoich.:	AB3C5D13E23 (1)
Weight, g/mol:	446.125802
ΔH_f, kcal/mol:	-223.16
Dipole, Da:	3.12
IP(EA), eV:	-9.27(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(1S)-1-phenylethyl]carbamate

Drug info:

PubChemData

Smile

CCCNC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CN(CC)C(=O)O)O)O

DOS

IR

Vibrations