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CID 67094485

PubChem CID
67094485
Structure
CID 67094485_small.png
Molecular Formula
Status
Non-live
Molecular Weight
611.7 g/mol
Dates
  • Create:
    2012-11-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 67094485.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-benzamidoacetic acid;2-hydroxy-2-phenylacetic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane

2.1.2 InChI

InChI=1S/C9H9NO3.C8H8O3.2C6H12N4/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;9-7(8(10)11)6-4-2-1-3-5-6;2*1-7-2-9-4-8(1)5-10(3-7)6-9/h1-5H,6H2,(H,10,13)(H,11,12);1-5,7,9H,(H,10,11);2*1-6H2

2.1.3 InChIKey

DNWNLCGKJJMUKW-UHFFFAOYSA-N

2.1.4 SMILES

C1N2CN3CN1CN(C2)C3.C1N2CN3CN1CN(C2)C3.C1=CC=C(C=C1)C(C(=O)O)O.C1=CC=C(C=C1)C(=O)NCC(=O)O

2.2 Molecular Formula

C29H41N9O6

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
611.7 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
14
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
611.31798006 g/mol
Property Name
Monoisotopic Mass
Property Value
611.31798006 g/mol
Property Name
Topological Polar Surface Area
Property Value
150 A^2
Property Name
Heavy Atom Count
Property Value
44
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
420
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