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CID 44885048

PubChem CID
44885048
Structure
CID 44885048_small.png
Molecular Formula
Status
Non-live
Molecular Weight
465.0 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44885048.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C25H21ClN2O3S/c1-30-25(29)17-5-3-16(4-6-17)24-28-22(20-13-18(26)9-12-23(20)31-24)14-21(27-28)15-7-10-19(32-2)11-8-15/h3-13,22,24H,14H2,1-2H3

2.1.3 InChIKey

UKELCSUZXOVIGZ-UHFFFAOYSA-N

2.1.4 SMILES

COC(=O)C1=CC=C(C=C1)C2N3C(CC(=N3)C4=CC=C(C=C4)SC)C5=C(O2)C=CC(=C5)Cl

2.2 Molecular Formula

C25H21ClN2O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
465.0 g/mol
Property Name
XLogP3-AA
Property Value
5.8
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
464.0961414 g/mol
Property Name
Monoisotopic Mass
Property Value
464.0961414 g/mol
Property Name
Topological Polar Surface Area
Property Value
76.4 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
705
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