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CID 30775980

PubChem CID
30775980
Structure
CID 30775980_small.png
Molecular Formula
Status
Non-live
Molecular Weight
281.30 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30775980.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2E)-2-[(4-nitrophenyl)methylidene]-3,4-dihydro-1H-naphthalen-1-ol

2.1.2 InChI

InChI=1S/C17H15NO3/c19-17-14(8-7-13-3-1-2-4-16(13)17)11-12-5-9-15(10-6-12)18(20)21/h1-6,9-11,17,19H,7-8H2/b14-11+/t17-/m0/s1

2.1.3 InChIKey

MLXGQRWDSLUFGJ-WKOYGUFESA-N

2.1.4 SMILES

C1C/C(=C\C2=CC=C(C=C2)[N+](=O)[O-])/[C@@H](C3=CC=CC=C31)O

2.2 Molecular Formula

C17H15NO3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
281.30 g/mol
Property Name
XLogP3-AA
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
281.10519334 g/mol
Property Name
Monoisotopic Mass
Property Value
281.10519334 g/mol
Property Name
Topological Polar Surface Area
Property Value
66.1 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
407
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
1
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