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CID 45343562

PubChem CID
45343562
Structure
CID 45343562_small.png
Molecular Formula
Status
Non-live
Molecular Weight
357.5 g/mol
Dates
  • Create:
    2010-05-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45343562.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[benzyl(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)amino]propanoic acid

2.1.2 InChI

InChI=1S/C20H23NO3S/c22-19(23)11-12-21(14-15-7-3-1-4-8-15)20(24)18-13-16-9-5-2-6-10-17(16)25-18/h1,3-4,7-8,13H,2,5-6,9-12,14H2,(H,22,23)

2.1.3 InChIKey

ICURIYJRZZNVIF-UHFFFAOYSA-N

2.1.4 SMILES

C1CCC2=C(CC1)SC(=C2)C(=O)N(CCC(=O)O)CC3=CC=CC=C3

2.2 Molecular Formula

C20H23NO3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
357.5 g/mol
Property Name
XLogP3-AA
Property Value
4.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
357.13986477 g/mol
Property Name
Monoisotopic Mass
Property Value
357.13986477 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.9 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
464
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
0
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