Geometry & MOs

Info

ID:

173736

PubChem CID:

75676871

Reduced:

ClO3N4H16C21 (1)

Stoich.:

AB3C4D16E21 (1)

Weight, g/mol:

483.247953

ΔHf, kcal/mol:

112.87

Dipole, Da:

18.67

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.973696

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)N1C=C(C2=CC=CC=C21)C=C(C#N)C(=NC3=C(C=CC(=C3)[N+](=O)[O-])Cl)[O-]

DOS

IR

Vibrations