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CID 96024013

PubChem CID
96024013
Structure
CID 96024013_small.png
Molecular Formula
Status
Non-live
Molecular Weight
279.4 g/mol
Dates
  • Create:
    2015-12-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 96024013.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(E)-2-[(1S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethenyl]phenol

2.1.2 InChI

InChI=1S/C19H21NO/c1-13-11-16-9-10-20-18(17(16)12-14(13)2)8-7-15-5-3-4-6-19(15)21/h3-8,11-12,18,20-21H,9-10H2,1-2H3/b8-7+/t18-/m0/s1

2.1.3 InChIKey

SNJMWYPJYKHRQG-DVBCCOPCSA-N

2.1.4 SMILES

CC1=CC2=C(C=C1C)[C@@H](NCC2)/C=C/C3=CC=CC=C3O

2.2 Molecular Formula

C19H21NO

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
279.4 g/mol
Property Name
XLogP3-AA
Property Value
4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
279.162314293 g/mol
Property Name
Monoisotopic Mass
Property Value
279.162314293 g/mol
Property Name
Topological Polar Surface Area
Property Value
32.3 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
367
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