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CID 29796781

PubChem CID
29796781
Structure
CID 29796781_small.png
Molecular Formula
Status
Non-live
Molecular Weight
351.17 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29796781.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-(4-bromo-2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

2.1.2 InChI

InChI=1S/C15H12BrFN2O2/c16-9-5-6-11(10(17)7-9)19-15(20)14-8-18-12-3-1-2-4-13(12)21-14/h1-7,14,18H,8H2,(H,19,20)/t14-/m0/s1

2.1.3 InChIKey

ZYIZWTVVQHRUTL-AWEZNQCLSA-N

2.1.4 SMILES

C1[C@H](OC2=CC=CC=C2N1)C(=O)NC3=C(C=C(C=C3)Br)F

2.2 Molecular Formula

C15H12BrFN2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
351.17 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
350.00662 g/mol
Property Name
Monoisotopic Mass
Property Value
350.00662 g/mol
Property Name
Topological Polar Surface Area
Property Value
50.4 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
385
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