Geometry & MOs

Info

ID:

298024

PubChem CID:

117647260

Reduced:

FO3N8C25H29 (1)

Stoich.:

AB3C8D25E29 (1)

Weight, g/mol:

613.292514

ΔHf, kcal/mol:

-67.88

Dipole, Da:

5.91

IP(EA), eV:

 -8.86(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(1R,2R,6R)-2-[[5-cyano-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=CN(N=C1)C2=CN=CC(=C2)NC3=NC(=C(C=C3C#N)F)N[C@@H]4CCOC[C@@H]4NC(=O)OC(C)(C)C

DOS

IR

Vibrations