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CID 29791562

PubChem CID
29791562
Structure
CID 29791562_small.png
Molecular Formula
Status
Non-live
Molecular Weight
230.13 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29791562.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,5-dichloro-N-[(1S)-1-cyclopropylethyl]aniline

2.1.2 InChI

InChI=1S/C11H13Cl2N/c1-7(8-2-3-8)14-11-5-9(12)4-10(13)6-11/h4-8,14H,2-3H2,1H3/t7-/m0/s1

2.1.3 InChIKey

YNMQSBLOXSDVJA-ZETCQYMHSA-N

2.1.4 SMILES

C[C@@H](C1CC1)NC2=CC(=CC(=C2)Cl)Cl

2.2 Molecular Formula

C11H13Cl2N

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
230.13 g/mol
Property Name
XLogP3-AA
Property Value
4.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
229.0425048 g/mol
Property Name
Monoisotopic Mass
Property Value
229.0425048 g/mol
Property Name
Topological Polar Surface Area
Property Value
12 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
184
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