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CID 39366087

PubChem CID
39366087
Structure
CID 39366087_small.png
Molecular Formula
Status
Non-live
Molecular Weight
268.33 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39366087.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-[(2S)-butan-2-yl]azanium

2.1.2 InChI

InChI=1S/C14H21NO4/c1-3-10(2)15-7-11(16)8-17-12-4-5-13-14(6-12)19-9-18-13/h4-6,10-11,15-16H,3,7-9H2,1-2H3/p+1/t10-,11-/m0/s1

2.1.3 InChIKey

GPVWABGRCKQFTF-QWRGUYRKSA-O

2.1.4 SMILES

CC[C@H](C)[NH2+]C[C@@H](COC1=CC2=C(C=C1)OCO2)O

2.2 Molecular Formula

C14H22NO4+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
268.33 g/mol
Property Name
XLogP3-AA
Property Value
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
7
Property Name
Exact Mass
Property Value
268.15488318 g/mol
Property Name
Monoisotopic Mass
Property Value
268.15488318 g/mol
Property Name
Topological Polar Surface Area
Property Value
64.5 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
264
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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