Geometry & MOs

Info

ID:

296803

PubChem CID:

117593880

Reduced:

NSO22C81H137 (1)

Stoich.:

ABC22D81E137 (1)

Weight, g/mol:

626.229802

ΔHf, kcal/mol:

-1128.11

Dipole, Da:

5.18

IP(EA), eV:

 -8.4(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2,3-dihydroxybutanedioic acid;3-(2-methoxyphenyl)prop-2-enoic acid;N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine

Drug info:

PubChemData

Smile

CCCCCCCCCCCCOS(=O)(=O)O.CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O.CC1=C2CC=C3C(C2=CC(=C1O)O)(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C

DOS

IR

Vibrations