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CID 39420814

PubChem CID
39420814
Structure
CID 39420814_small.png
Molecular Formula
Status
Non-live
Molecular Weight
300.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39420814.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenoxy)propyl]azanium

2.1.2 InChI

InChI=1S/C18H21NO3/c1-13-3-2-4-15(11-13)22-16(7-8-19)14-5-6-17-18(12-14)21-10-9-20-17/h2-6,11-12,16H,7-10,19H2,1H3/p+1/t16-/m0/s1

2.1.3 InChIKey

LGLLOSJZMSSPFB-INIZCTEOSA-O

2.1.4 SMILES

CC1=CC(=CC=C1)O[C@@H](CC[NH3+])C2=CC3=C(C=C2)OCCO3

2.2 Molecular Formula

C18H22NO3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
300.4 g/mol
Property Name
XLogP3-AA
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
300.15996856 g/mol
Property Name
Monoisotopic Mass
Property Value
300.15996856 g/mol
Property Name
Topological Polar Surface Area
Property Value
55.3 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
338
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