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CID 44885053

PubChem CID
44885053
Structure
CID 44885053_small.png
Molecular Formula
Status
Non-live
Molecular Weight
457.0 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44885053.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

9-chloro-2-(4-methylsulfanylphenyl)-5-naphthalen-1-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

2.1.2 InChI

InChI=1S/C27H21ClN2OS/c1-32-20-12-9-18(10-13-20)24-16-25-23-15-19(28)11-14-26(23)31-27(30(25)29-24)22-8-4-6-17-5-2-3-7-21(17)22/h2-15,25,27H,16H2,1H3

2.1.3 InChIKey

RQRGZJMLDNAYFH-UHFFFAOYSA-N

2.1.4 SMILES

CSC1=CC=C(C=C1)C2=NN3C(C2)C4=C(C=CC(=C4)Cl)OC3C5=CC=CC6=CC=CC=C65

2.2 Molecular Formula

C27H21ClN2OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
457.0 g/mol
Property Name
XLogP3-AA
Property Value
7.2
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
456.1063122 g/mol
Property Name
Monoisotopic Mass
Property Value
456.1063122 g/mol
Property Name
Topological Polar Surface Area
Property Value
50.1 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
695
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
2
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