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CID 30514288

PubChem CID
30514288
Structure
CID 30514288_small.png
Molecular Formula
Status
Non-live
Molecular Weight
355.3 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30514288.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate

2.1.2 InChI

InChI=1S/C17H17N5O4/c1-2-3-10-21-15(23)9-8-14(19-21)17(25)26-11-22-16(24)12-6-4-5-7-13(12)18-20-22/h4-9H,2-3,10-11H2,1H3

2.1.3 InChIKey

UYKSSJADCZWHHC-UHFFFAOYSA-N

2.1.4 SMILES

CCCCN1C(=O)C=CC(=N1)C(=O)OCN2C(=O)C3=CC=CC=C3N=N2

2.2 Molecular Formula

C17H17N5O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
355.3 g/mol
Property Name
XLogP3-AA
Property Value
2.4
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
7
Property Name
Exact Mass
Property Value
355.12805404 g/mol
Property Name
Monoisotopic Mass
Property Value
355.12805404 g/mol
Property Name
Topological Polar Surface Area
Property Value
104 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
672
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