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CID 5387863

PubChem CID
5387863
Structure
CID 5387863_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
259.26 g/mol
Dates
  • Create:
    2005-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 5387863.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-methoxy-1-methyl-8-nitro-3,4-dihydro-2H-pyrido[3,4-b]indole

2.1.2 InChI

InChI=1S/C13H13N3O3/c1-7-11-9(5-6-14-7)8-3-4-10(19-2)13(16(17)18)12(8)15-11/h3-4,14H,5-6H2,1-2H3

2.1.3 InChIKey

URKXIIFMSXFOLA-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C2C(=C3C=CC(=C(C3=N2)[N+](=O)[O-])OC)CCN1

2.2 Molecular Formula

C13H13N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
259.26 g/mol
Property Name
XLogP3-AA
Property Value
1.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
259.09569129 g/mol
Property Name
Monoisotopic Mass
Property Value
259.09569129 g/mol
Property Name
Topological Polar Surface Area
Property Value
79.4 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
630
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