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CID 30514931

PubChem CID
30514931
Structure
CID 30514931_small.png
Molecular Formula
Status
Non-live
Molecular Weight
341.32 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30514931.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C16H15N5O4/c1-2-9-20-14(22)8-7-13(18-20)16(24)25-10-21-15(23)11-5-3-4-6-12(11)17-19-21/h3-8H,2,9-10H2,1H3

2.1.3 InChIKey

PPNACUHMHXMWAE-UHFFFAOYSA-N

2.1.4 SMILES

CCCN1C(=O)C=CC(=N1)C(=O)OCN2C(=O)C3=CC=CC=C3N=N2

2.2 Molecular Formula

C16H15N5O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
341.32 g/mol
Property Name
XLogP3-AA
Property Value
2.1
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
341.11240398 g/mol
Property Name
Monoisotopic Mass
Property Value
341.11240398 g/mol
Property Name
Topological Polar Surface Area
Property Value
104 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
657
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