Geometry & MOs

Info

ID:

192351

PubChem CID:

78259702

Reduced:

ClN2S2O5H18C22 (1)

Stoich.:

AB2C2D5E18F22 (1)

Weight, g/mol:

448.120526

ΔHf, kcal/mol:

-80.95

Dipole, Da:

5.05

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.779560

Charge, e:

 0

Chem-info

IUPAC name:

[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-(4-oxo-4aH-quinazolin-2-yl)propanoate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)COC2=CC=CC(=C2)C=C3C(=O)N(C(=S)S3)CCC(=O)[O-])Cl

DOS

IR

Vibrations