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CID 45473397

PubChem CID
45473397
Structure
CID 45473397_small.png
Molecular Formula
Status
Non-live
Molecular Weight
439.4 g/mol
Dates
  • Create:
    2010-05-24

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45473397.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

2.1.2 InChI

InChI=1S/C20H17N5O5S/c1-2-11-24-18(13-7-9-14(10-8-13)25(29)30)22-23-20(24)31-12-17(26)21-16-6-4-3-5-15(16)19(27)28/h2-10H,1,11-12H2,(H,21,26)(H,27,28)

2.1.3 InChIKey

BPAHDXQOIZWYOH-UHFFFAOYSA-N

2.1.4 SMILES

C=CCN1C(=NN=C1SCC(=O)NC2=CC=CC=C2C(=O)O)C3=CC=C(C=C3)[N+](=O)[O-]

2.2 Molecular Formula

C20H17N5O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
439.4 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
8
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
439.09503983 g/mol
Property Name
Monoisotopic Mass
Property Value
439.09503983 g/mol
Property Name
Topological Polar Surface Area
Property Value
168 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
667
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