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CID 45399145

PubChem CID
45399145
Structure
CID 45399145_small.png
Molecular Formula
Status
Non-live
Molecular Weight
349.4 g/mol
Dates
  • Create:
    2010-05-24

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45399145.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylic acid

2.1.2 InChI

InChI=1S/C18H23NO6/c1-11(16(20)19-10-12-5-3-2-4-6-12)25-15-8-7-13(17(21)22)9-14(15)18(23)24/h7-9,11-12H,2-6,10H2,1H3,(H,19,20)(H,21,22)(H,23,24)

2.1.3 InChIKey

NWRZMCXIPKMPDA-UHFFFAOYSA-N

2.1.4 SMILES

CC(C(=O)NCC1CCCCC1)OC2=C(C=C(C=C2)C(=O)O)C(=O)O

2.2 Molecular Formula

C18H23NO6

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
349.4 g/mol
Property Name
XLogP3-AA
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
349.15253745 g/mol
Property Name
Monoisotopic Mass
Property Value
349.15253745 g/mol
Property Name
Topological Polar Surface Area
Property Value
113 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
488
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
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS