Geometry & MOs

Info

ID:

219589

PubChem CID:

85149385

Reduced:

N6O10C27H28 (1)

Stoich.:

A6B10C27D28 (1)

Weight, g/mol:

596.271131

ΔHf, kcal/mol:

-43.01

Dipole, Da:

12.68

IP(EA), eV:

 -9.78(-1.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[5-(2-cyanophenyl)-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyrimidin-4-yl]amino]-3-[4-(2,6-difluorophenyl)phenyl]propanoic acid

Drug info:

PubChemData

Smile

CC(C1=CC=CC=C1)N(CC2CCC(C(O2)OC)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])C4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations