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CID 18332168

PubChem CID
18332168
Structure
CID 18332168_small.png
Molecular Formula
Status
Non-live
Molecular Weight
322.4 g/mol
Dates
  • Create:
    2007-12-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 18332168.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-2-cyclohexylpropanoic acid;2-amino-2-phenylacetic acid

2.1.2 InChI

InChI=1S/C9H17NO2.C8H9NO2/c1-9(10,8(11)12)7-5-3-2-4-6-7;9-7(8(10)11)6-4-2-1-3-5-6/h7H,2-6,10H2,1H3,(H,11,12);1-5,7H,9H2,(H,10,11)

2.1.3 InChIKey

MVBLRBDGUMASBU-UHFFFAOYSA-N

2.1.4 SMILES

CC(C1CCCCC1)(C(=O)O)N.C1=CC=C(C=C1)C(C(=O)O)N

2.2 Molecular Formula

C17H26N2O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
322.4 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
322.18925731 g/mol
Property Name
Monoisotopic Mass
Property Value
322.18925731 g/mol
Property Name
Topological Polar Surface Area
Property Value
127 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
316
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
2
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS