Geometry & MOs

Info

ID:

32297

PubChem CID:

6436400

Reduced:

N2O16C49H78 (1)

Stoich.:

A2B16C49D78 (1)

Weight, g/mol:

398.114772

ΔHf, kcal/mol:

-782.0

Dipole, Da:

5.05

IP(EA), eV:

 -8.73(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-hydroxypropane-1,2,3-tricarboxylic acid;1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6-dihydro-4H-pyrimidine

Drug info:

PubChemData

Smile

CCC1C2(C(C(C3(C(CC(O3)(C(C(C(C(C(=O)O1)C)OC4CC(C(C(O4)C)O)(C)OC)C)OC5C(C(CC(O5)C)N(C)C)O)C)C)O)C)OC(=O)O2)C.CC/C(=C\C1=CC(=CC=C1)N)/C(=O)O

DOS

IR

Vibrations