Geometry & MOs

Info

ID:

436966

PubChem CID:

135213371

Reduced:

ClSO4N6C45H49 (1)

Stoich.:

ABC4D6E45F49 (1)

Weight, g/mol:

363.190654

ΔHf, kcal/mol:

8.07

Dipole, Da:

3.5

IP(EA), eV:

 -8.43(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)C5=CC(=C(C=C5)NCC6CCSCC6)[N+](=O)[O-])OC7=CN=C8C(=C7)C=CN8)C

DOS

IR

Vibrations