Geometry & MOs

Info

ID:

427180

PubChem CID:

135155907

Reduced:

FSO5N7C40H40 (1)

Stoich.:

ABC5D7E40F40 (1)

Weight, g/mol:

719.287447

ΔHf, kcal/mol:

-129.32

Dipole, Da:

7.06

IP(EA), eV:

 -8.56(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-[[5-chloro-2-[(5-cyanopyridin-3-yl)methoxy]-4-[[2-methyl-3-[2-(1-methylpiperidin-3-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2N=CC(=C3)C(=O)NCC4=CN=CC=C4)C5=CC6=C(C=CN=C6C(=C5)F)N7CCC[C@H](C7)NC(=O)OC(C)(C)C

DOS

IR

Vibrations