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CID 52373938

PubChem CID
52373938
Structure
CID 52373938_small.png
Molecular Formula
Status
Non-live
Molecular Weight
372.4 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52373938.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]oxyphenyl]-methylsulfonylazanide

2.1.2 InChI

InChI=1S/C18H18N3O4S/c1-13-11-12-21(19-13)16-7-3-14(4-8-16)18(22)25-17-9-5-15(6-10-17)20-26(2,23)24/h3-10H,11-12H2,1-2H3/q-1

2.1.3 InChIKey

TUZJCQOLPBKUPL-UHFFFAOYSA-N

2.1.4 SMILES

CC1=NN(CC1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)[N-]S(=O)(=O)C

2.2 Molecular Formula

C18H18N3O4S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
372.4 g/mol
Property Name
XLogP3-AA
Property Value
2.2
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
372.10180224 g/mol
Property Name
Monoisotopic Mass
Property Value
372.10180224 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.4 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
627
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