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CID 18834113

PubChem CID
18834113
Structure
CID 18834113_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
372.8 g/mol
Dates
  • Create:
    2007-12-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 18834113.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3Z)-5-chloro-3-hydroxyimino-1-[[2-(3-methylbutoxy)phenyl]methyl]indol-2-one

2.1.2 InChI

InChI=1S/C20H21ClN2O3/c1-13(2)9-10-26-18-6-4-3-5-14(18)12-23-17-8-7-15(21)11-16(17)19(22-25)20(23)24/h3-8,11,13,25H,9-10,12H2,1-2H3/b22-19-

2.1.3 InChIKey

WWXMBYDBPOWRCL-QOCHGBHMSA-N

2.1.4 SMILES

CC(C)CCOC1=CC=CC=C1CN2C3=C(C=C(C=C3)Cl)/C(=N/O)/C2=O

2.2 Molecular Formula

C20H21ClN2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
372.8 g/mol
Property Name
XLogP3-AA
Property Value
5.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
372.1240702 g/mol
Property Name
Monoisotopic Mass
Property Value
372.1240702 g/mol
Property Name
Topological Polar Surface Area
Property Value
62.1 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
525
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
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