Geometry & MOs

Info

ID:

127377

PubChem CID:

51000767

Reduced:

N6O11C43H68 (1)

Stoich.:

A6B11C43D68 (1)

Weight, g/mol:

349.19026

ΔHf, kcal/mol:

-547.8

Dipole, Da:

7.19

IP(EA), eV:

 -8.77(0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-phenyl-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanamide

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]1[C@H](CC(=O)NC(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)OC(C)(C)C)C)CC3=CC=C(C=C3)OC)C)CC(C)C)(C)C)O

DOS

IR

Vibrations