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CID 45397508

PubChem CID
45397508
Structure
CID 45397508_small.png
Molecular Formula
Status
Non-live
Molecular Weight
335.4 g/mol
Dates
  • Create:
    2010-05-24

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45397508.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid

2.1.2 InChI

InChI=1S/C18H25NO5/c1-12(17(20)19-11-13-6-4-3-5-7-13)24-15-9-8-14(18(21)22)10-16(15)23-2/h8-10,12-13H,3-7,11H2,1-2H3,(H,19,20)(H,21,22)

2.1.3 InChIKey

PVNUKODNGGCSAO-UHFFFAOYSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C18H25NO5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
335.4 g/mol
Property Name
XLogP3-AA
Property Value
3.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
335.17327290 g/mol
Property Name
Monoisotopic Mass
Property Value
335.17327290 g/mol
Property Name
Topological Polar Surface Area
Property Value
84.9 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
422
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