Geometry & MOs

Info

ID:

230950

PubChem CID:

87572311

Reduced:

F3N7O8C47H54 (1)

Stoich.:

A3B7C8D47E54 (1)

Weight, g/mol:

412.166604

ΔHf, kcal/mol:

-227.93

Dipole, Da:

11.26

IP(EA), eV:

 -8.41(-1.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[1-[1-[[[6-chloro-5-(4-cyanophenyl)pyridin-3-yl]amino]methyl]cyclopropyl]-2,2-dimethylpropyl]carbamic acid

Drug info:

PubChemData

Smile

CC1(C(C2=CC=C([C@@]1(C(=O)NC(=O)O)N3CCCC3[C@H]4CC[C@@H](N4C5=CC=C(C=C5)C(F)(F)F)C6CCCN6[C@@]7(C8=CC=C(C=C8)C(C7(C)C)C(=O)N)C(=O)NC(=O)O)C=C2)C(=O)N)C

DOS

IR

Vibrations