Geometry & MOs

Info

ID:

166775

PubChem CID:

74732470

Reduced:

NSO7H20C22 (1)

Stoich.:

ABC7D20E22 (1)

Weight, g/mol:

360.158626

ΔHf, kcal/mol:

-156.12

Dipole, Da:

4.01

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.856458

Charge, e:

 0

Chem-info

IUPAC name:

6-(furan-2-yl)-2-methyl-9-(4-methylphenyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)C=C2C(=O)N(C(=O)S2)CCOC3=CC=CC=C3)OCC(=O)[O-]

DOS

IR

Vibrations