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CID 91820066

PubChem CID
91820066
Structure
CID 91820066_small.png
Molecular Formula
Status
Non-live
Molecular Weight
349.22 g/mol
Dates
  • Create:
    2015-07-17

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 91820066.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-2-[(Z)-2-(5-carboxy-3-methoxy-2-oxidophenyl)-2-oxidoethenyl]-5-hydroxy-4,5-dioxopent-2-enoate

2.1.2 InChI

InChI=1S/C15H12O10/c1-25-11-5-6(13(19)20)2-8(12(11)18)9(16)3-7(14(21)22)4-10(17)15(23)24/h2-5,16,18H,1H3,(H,19,20)(H,21,22)(H,23,24)/p-3/b7-4-,9-3-

2.1.3 InChIKey

CUUFYGWFLLRXDL-MHXLKONPSA-K

2.1.4 SMILES

COC1=CC(=CC(=C1[O-])/C(=C/C(=C/C(=O)C(=O)O)/C(=O)[O-])/[O-])C(=O)O

2.2 Molecular Formula

C15H9O10-3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
349.22 g/mol
Property Name
XLogP3-AA
Property Value
2.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
349.01957148 g/mol
Property Name
Monoisotopic Mass
Property Value
349.01957148 g/mol
Property Name
Topological Polar Surface Area
Property Value
187 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
-3
Property Name
Complexity
Property Value
627
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
2
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS