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CID 35794905

PubChem CID
35794905
Structure
CID 35794905_small.png
Molecular Formula
Status
Non-live
Molecular Weight
225.24 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 35794905.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-pyridin-3-yl-2,3-dihydrochromen-4-one

2.1.2 InChI

InChI=1S/C14H11NO2/c16-12-8-14(10-4-3-7-15-9-10)17-13-6-2-1-5-11(12)13/h1-7,9,14H,8H2/t14-/m0/s1

2.1.3 InChIKey

MTWWWZCZZFGTEO-AWEZNQCLSA-N

2.1.4 SMILES

C1[C@H](OC2=CC=CC=C2C1=O)C3=CN=CC=C3

2.2 Molecular Formula

C14H11NO2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
225.24 g/mol
Property Name
XLogP3-AA
Property Value
1.8
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
225.078978594 g/mol
Property Name
Monoisotopic Mass
Property Value
225.078978594 g/mol
Property Name
Topological Polar Surface Area
Property Value
39.2 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
292
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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