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CID 61662630

PubChem CID
61662630
Structure
CID 61662630_small.png
Molecular Formula
Status
Non-live
Molecular Weight
313.78 g/mol
Dates
  • Create:
    2012-10-19

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 61662630.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-chloro-2-hydroxy-N-(2-methylpropyl)benzamide

2.1.2 InChI

InChI=1S/C14H20ClN3O3/c1-9(2)8-18(6-5-13(16)17-21)14(20)11-7-10(15)3-4-12(11)19/h3-4,7,9,19,21H,5-6,8H2,1-2H3,(H2,16,17)

2.1.3 InChIKey

DXVZMLKSQUEQBO-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)CN(CC/C(=N/O)/N)C(=O)C1=C(C=CC(=C1)Cl)O

2.2 Molecular Formula

C14H20ClN3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
313.78 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
6
Property Name
Exact Mass
Property Value
313.1193192 g/mol
Property Name
Monoisotopic Mass
Property Value
313.1193192 g/mol
Property Name
Topological Polar Surface Area
Property Value
99.2 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
376
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