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CID 47446576

PubChem CID
47446576
Structure
CID 47446576_small.png
Molecular Formula
Status
Non-live
Molecular Weight
307.19 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47446576.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]-3,5-dimethyl-1,2-oxazole

2.1.2 InChI

InChI=1S/C14H15BrN2O/c1-9-13(10(2)18-16-9)8-17-6-5-11-7-12(15)3-4-14(11)17/h3-4,7H,5-6,8H2,1-2H3

2.1.3 InChIKey

UXCYFHMCXOWVRU-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(C(=NO1)C)CN2CCC3=C2C=CC(=C3)Br

2.2 Molecular Formula

C14H15BrN2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
307.19 g/mol
Property Name
XLogP3-AA
Property Value
3.5
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
306.03678 g/mol
Property Name
Monoisotopic Mass
Property Value
306.03678 g/mol
Property Name
Topological Polar Surface Area
Property Value
29.3A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
302
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
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