Geometry & MOs

Info

ID:	442613
PubChem CID:	135253357
Reduced:	PSN3O5C9H11 (1)
Stoich.:	ABC3D5E9F11 (1)
Weight, g/mol:	176.094963
ΔH_f, kcal/mol:	-189.64
Dipole, Da:	10.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765665
Charge, e:	0

Chem-info

IUPAC name:

(1,5-dimethylpyrrolo[2,3-b]pyridin-3-yl)methanol

Drug info:

PubChemData

Smile

C1[C@@H]2[C@H]([C@@H]([C@@H](S2)N3C=CC(=NC3=O)N)O)O[P+](=O)O1

DOS

IR

Vibrations