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CID 51575997

PubChem CID
51575997
Structure
CID 51575997_small.png
Molecular Formula
Status
Non-live
Molecular Weight
360.3 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51575997.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-olate

2.1.2 InChI

InChI=1S/C19H15N5O3/c25-14-10-15(23-17(26)12-8-4-5-9-13(12)18(23)27)24-19(20-14)21-16(22-24)11-6-2-1-3-7-11/h1-7,10,12-13H,8-9H2,(H,20,21,22,25)/p-1/t12-,13-/m1/s1

2.1.3 InChIKey

ZIUSNPVVAFJSBF-CHWSQXEVSA-M

2.1.4 SMILES

C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)C3=CC(=NC4=NC(=NN34)C5=CC=CC=C5)[O-]

2.2 Molecular Formula

C19H14N5O3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
360.3 g/mol
Property Name
XLogP3-AA
Property Value
2.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
360.10966433 g/mol
Property Name
Monoisotopic Mass
Property Value
360.10966433 g/mol
Property Name
Topological Polar Surface Area
Property Value
104 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
623
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
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