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CID 42207963

PubChem CID
42207963
Structure
CID 42207963_small.png
Molecular Formula
Status
Non-live
Molecular Weight
283.25 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42207963.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(6-oxobenzo[c]chromen-3-yl)oxypropanoate

2.1.2 InChI

InChI=1S/C16H12O5/c17-15(18)7-8-20-10-5-6-12-11-3-1-2-4-13(11)16(19)21-14(12)9-10/h1-6,9H,7-8H2,(H,17,18)/p-1

2.1.3 InChIKey

HFKAECKSCRMFTL-UHFFFAOYSA-M

2.1.4 SMILES

C1=CC=C2C(=C1)C3=C(C=C(C=C3)OCCC(=O)[O-])OC2=O

2.2 Molecular Formula

C16H11O5-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
283.25 g/mol
Property Name
XLogP3-AA
Property Value
3.2
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
283.06064845 g/mol
Property Name
Monoisotopic Mass
Property Value
283.06064845 g/mol
Property Name
Topological Polar Surface Area
Property Value
75.7 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
402
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
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