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CID 42310829

PubChem CID
42310829
Structure
CID 42310829_small.png
Molecular Formula
Status
Non-live
Molecular Weight
207.29 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42310829.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]azanium

2.1.2 InChI

InChI=1S/C12H18N2O/c1-3-14(12(15)10(2)13)9-11-7-5-4-6-8-11/h4-8,10H,3,9,13H2,1-2H3/p+1/t10-/m0/s1

2.1.3 InChIKey

NUCTTXNLRMAMNJ-JTQLQIEISA-O

2.1.4 SMILES

CCN(CC1=CC=CC=C1)C(=O)[C@H](C)[NH3+]

2.2 Molecular Formula

C12H19N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
207.29 g/mol
Property Name
XLogP3-AA
Property Value
1.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
207.149738234 g/mol
Property Name
Monoisotopic Mass
Property Value
207.149738234 g/mol
Property Name
Topological Polar Surface Area
Property Value
48 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
200
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