An official website of the United States government

CID 51885173

PubChem CID
51885173
Structure
CID 51885173_small.png
Molecular Formula
Status
Non-live
Molecular Weight
238.26 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51885173.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-3-methoxy-3-oxopropyl]azanium

2.1.2 InChI

InChI=1S/C12H15NO4/c1-15-12(14)9(6-13)4-8-2-3-10-11(5-8)17-7-16-10/h2-3,5,9H,4,6-7,13H2,1H3/p+1/t9-/m0/s1

2.1.3 InChIKey

VPNFUSXAAMTSTI-VIFPVBQESA-O

2.1.4 SMILES

COC(=O)[C@@H](CC1=CC2=C(C=C1)OCO2)C[NH3+]

2.2 Molecular Formula

C12H16NO4+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
238.26 g/mol
Property Name
XLogP3
Property Value
1.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
238.10793299 g/mol
Property Name
Monoisotopic Mass
Property Value
238.10793299 g/mol
Property Name
Topological Polar Surface Area
Property Value
72.4 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
271
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