Geometry & MOs

Info

ID:

326786

PubChem CID:

126688198

Reduced:

SN4O7C27H34 (1)

Stoich.:

AB4C7D27E34 (1)

Weight, g/mol:

440.20845

ΔHf, kcal/mol:

-98.77

Dipole, Da:

9.13

IP(EA), eV:

 -8.91(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1R,3S)-3-[[5-fluoro-2-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide

Drug info:

PubChemData

Smile

CC1=CN=C(S1)NC(=O)CC[C@H]2CC[C@@]3(C2C4CCC5=CC(=O)C(=C(C5C4CC3)NOCC(=O)O)[N+](=O)[O-])C

DOS

IR

Vibrations