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CID 69257164

PubChem CID
69257164
Structure
CID 69257164_small.png
Molecular Formula
Status
Non-live
Molecular Weight
423.9 g/mol
Dates
  • Create:
    2012-12-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 69257164.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,2-dimethylpropanoic acid;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride

2.1.2 InChI

InChI=1S/C9H13NO3.2C5H10O2.ClH/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;2*1-5(2,3)4(6)7;/h2-4,9-13H,5H2,1H3;2*1-3H3,(H,6,7);1H

2.1.3 InChIKey

NZCOTDFEWKMAFO-UHFFFAOYSA-N

2.1.4 SMILES

Isomeric SMILES
CC(C)(C)C(=O)O.CC(C)(C)C(=O)O.CNCC(C1=CC(=C(C=C1)O)O)O.Cl

2.2 Molecular Formula

C19H34ClNO7

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
423.9 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
7
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
423.2023801 g/mol
Property Name
Monoisotopic Mass
Property Value
423.2023801 g/mol
Property Name
Topological Polar Surface Area
Property Value
147A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
232
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
1
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
4
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS