Geometry & MOs

Info

ID:

320972

PubChem CID:

126664316

Reduced:

N2O6C27H34 (1)

Stoich.:

A2B6C27D34 (1)

Weight, g/mol:

654.268748

ΔHf, kcal/mol:

-224.96

Dipole, Da:

5.65

IP(EA), eV:

 -9.4(-0.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2S)-1-(3-cyclopropylphenyl)-3-[2-[2-(2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N[C@@H](COCC1=CC=CC=C1)C(=O)N(CC2=CC=CC=C2)C(CC=C)C(=O)O

DOS

IR

Vibrations