Geometry & MOs

Info

ID:

132977

PubChem CID:

51457006

Reduced:

ClSN3O4H20C26 (1)

Stoich.:

ABC3D4E20F26 (1)

Weight, g/mol:

476.29987

ΔHf, kcal/mol:

56.89

Dipole, Da:

34.13

IP(EA), eV:

 -7.15(-4.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(4-methoxycyclohexyl)-4-(3,4,5-trimethoxycyclohexyl)-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CC1=CC(=C(N1C2=CC=CC(=C2C)C(=O)[O-])C)/C=C\3/C(=NC(=S)N(C3=O)C4=C(C(=CC=C4)Cl)C)[O-]

DOS

IR

Vibrations