Geometry & MOs

Info

ID:

230968

PubChem CID:

87572346

Reduced:

O8N9C51H59 (1)

Stoich.:

A8B9C51D59 (1)

Weight, g/mol:

466.188606

ΔHf, kcal/mol:

-223.84

Dipole, Da:

7.75

IP(EA), eV:

 -7.84(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[[4-[(4,6-dimethoxypyrimidin-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxyphenyl] methanesulfonate

Drug info:

PubChemData

Smile

CC1(C2=CC=C([C@]1(C(=O)NC(=O)O)N3CCCC3[C@@H]4CC[C@H](N4C5=CC=C(C=C5)C6=CN=C(C=C6)N(C)C)C7CCCN7[C@]8(C9=CC=C(C8(C)CC(=O)N)C=C9)C(=O)NC(=O)O)C=C2)CC(=O)N

DOS

IR

Vibrations