Geometry & MOs

Info

ID:

191528

PubChem CID:

78159030

Reduced:

N5O9C65H78 (1)

Stoich.:

A5B9C65D78 (1)

Weight, g/mol:

532.178098

ΔHf, kcal/mol:

-265.42

Dipole, Da:

7.46

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.197998

Charge, e:

 0

Chem-info

IUPAC name:

3-acetamido-4-[[amino-[3-[2-(trifluoromethyl)phenyl]propanoylamino]methylidene]amino]-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

Drug info:

PubChemData

Smile

CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)CCCCCC(=O)NCCOCCOCCNC(=O)C6=CC(=C(C=C6)C7=C8C=CC(=[N+](C)C)C=C8OC9=C7C=CC(=C9)N(C)C)C(=O)O)C)O

DOS

IR

Vibrations