Geometry & MOs

Info

ID:

296857

PubChem CID:

117597268

Reduced:

O27C76H126 (1)

Stoich.:

A27B76C126 (1)

Weight, g/mol:

656.240367

ΔHf, kcal/mol:

-1265.98

Dipole, Da:

2.34

IP(EA), eV:

 -8.14(-0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2,3-dihydroxybutanedioic acid;3-(3,4-dimethoxyphenyl)prop-2-enoic acid;N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CC(C6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)OC1C(C(C(CO1)O)O)O.C1CC(C=C1)CCCCCCCCCCCCC(=O)O

DOS

IR

Vibrations