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CID 25824046

PubChem CID
25824046
Structure
CID 25824046_small.png
Molecular Formula
Status
Non-live
Molecular Weight
349.8 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25824046.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one

2.1.2 InChI

InChI=1S/C17H17ClN2O4/c1-17(2)23-15(21)12(16(22)24-17)14-13-9(5-6-19-14)10-7-8(18)3-4-11(10)20-13/h3-4,7,14,19-21H,5-6H2,1-2H3/p+1/t14-/m1/s1

2.1.3 InChIKey

YCURTRQAAQWCBK-CQSZACIVSA-O

2.1.4 SMILES

CC1(OC(=C(C(=O)O1)[C@@H]2C3=C(CC[NH2+]2)C4=C(N3)C=CC(=C4)Cl)O)C

2.2 Molecular Formula

C17H18ClN2O4+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
349.8 g/mol
Property Name
XLogP3-AA
Property Value
2.6
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
349.0955098 g/mol
Property Name
Monoisotopic Mass
Property Value
349.0955098 g/mol
Property Name
Topological Polar Surface Area
Property Value
88.2 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
579
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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