CID 44885055
PubChem CID
44885055
Structure
Molecular Formula
Status
Non-live
Molecular Weight
441.4 g/mol
Dates
- Create:2010-03-23
Chemical Structure Depiction
9-chloro-5-(4-chlorophenyl)-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
InChI=1S/C23H18Cl2N2OS/c1-29-18-9-4-14(5-10-18)20-13-21-19-12-17(25)8-11-22(19)28-23(27(21)26-20)15-2-6-16(24)7-3-15/h2-12,21,23H,13H2,1H3
OJJKJQGCEIYSPW-UHFFFAOYSA-N
CSC1=CC=C(C=C1)C2=NN3C(C2)C4=C(C=CC(=C4)Cl)OC3C5=CC=C(C=C5)Cl
C23H18Cl2N2OS
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
441.4 g/mol
Property Name
XLogP3-AA
Property Value
6.6
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
440.0516898 g/mol
Property Name
Monoisotopic Mass
Property Value
440.0516898 g/mol
Property Name
Topological Polar Surface Area
Property Value
50.1 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
604
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
Old substance
CONTENTS