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CID 42372393

PubChem CID
42372393
Structure
CID 42372393_small.png
Molecular Formula
Status
Non-live
Molecular Weight
242.72 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42372393.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(2S)-7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]ethanol

2.1.2 InChI

InChI=1S/C12H16ClNO2/c1-9-7-14(4-5-15)8-10-6-11(13)2-3-12(10)16-9/h2-3,6,9,15H,4-5,7-8H2,1H3/p+1/t9-/m0/s1

2.1.3 InChIKey

NZBVMCAGABUDOX-VIFPVBQESA-O

2.1.4 SMILES

C[C@H]1C[NH+](CC2=C(O1)C=CC(=C2)Cl)CCO

2.2 Molecular Formula

C12H17ClNO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
242.72 g/mol
Property Name
XLogP3-AA
Property Value
1.9
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
242.0947815 g/mol
Property Name
Monoisotopic Mass
Property Value
242.0947815 g/mol
Property Name
Topological Polar Surface Area
Property Value
33.9A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
227
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