Geometry & MOs

Info

ID:

298070

PubChem CID:

117647439

Reduced:

FO4N9C32H38 (1)

Stoich.:

AB4C9D32E38 (1)

Weight, g/mol:

631.303079

ΔHf, kcal/mol:

-111.07

Dipole, Da:

6.55

IP(EA), eV:

 -8.55(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(1R,6R)-2-[[5-carbamoyl-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)pyridin-3-yl]amino]pyridin-2-yl]amino]-6-phenylmethoxycyclohexyl]carbamate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=N1)NC2=NC(=C(C=C2C(=O)N)F)NC3C[C@H](CC[C@@H]3NC(=O)OC(C)(C)C)OCC4=CC=CC=C4)N5N=CC=N5

DOS

IR

Vibrations