Geometry & MOs

Info

ID:

133068

PubChem CID:

51471786

Reduced:

FSO3N5C18H22 (1)

Stoich.:

ABC3D5E18F22 (1)

Weight, g/mol:

461.282447

ΔHf, kcal/mol:

-54.93

Dipole, Da:

12.49

IP(EA), eV:

 -9.27(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-2-[[4-(3-methylbutyl)-5-oxo-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide

Drug info:

PubChemData

Smile

CC1=NN=C(N1C2CCCCC2)S[C@@H](C)C(=O)NC3=CC(=C(C=C3)F)[N+](=O)[O-]

DOS

IR

Vibrations