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CID 39354071

PubChem CID
39354071
Structure
CID 39354071_small.png
Molecular Formula
Status
Non-live
Molecular Weight
252.29 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39354071.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-cyclopropylazanium

2.1.2 InChI

InChI=1S/C13H17NO4/c15-10(6-14-9-1-2-9)7-16-11-3-4-12-13(5-11)18-8-17-12/h3-5,9-10,14-15H,1-2,6-8H2/p+1/t10-/m1/s1

2.1.3 InChIKey

JVOMHZRZRKTOKB-SNVBAGLBSA-O

2.1.4 SMILES

C1CC1[NH2+]C[C@H](COC2=CC3=C(C=C2)OCO3)O

2.2 Molecular Formula

C13H18NO4+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
252.29 g/mol
Property Name
XLogP3-AA
Property Value
1.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
252.12358306 g/mol
Property Name
Monoisotopic Mass
Property Value
252.12358306 g/mol
Property Name
Topological Polar Surface Area
Property Value
64.5 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
272
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