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CID 42329993

PubChem CID
42329993
Structure
CID 42329993_small.png
Molecular Formula
Status
Non-live
Molecular Weight
237.25 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42329993.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-(azaniumylmethyl)-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate

2.1.2 InChI

InChI=1S/C12H15NO4/c1-12(6-13,11(14)15)5-8-2-3-9-10(4-8)17-7-16-9/h2-4H,5-7,13H2,1H3,(H,14,15)/t12-/m1/s1

2.1.3 InChIKey

VIOVMGXRMVSZHI-GFCCVEGCSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C12H15NO4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
237.25 g/mol
Property Name
XLogP3
Property Value
-0.5
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
3
Property Name
Exact Mass
Property Value
237.10010796 g/mol
Property Name
Monoisotopic Mass
Property Value
237.10010796 g/mol
Property Name
Topological Polar Surface Area
Property Value
86.2 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
291
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