CID 44885043
PubChem CID
44885043
Structure
Molecular Formula
Status
Non-live
Molecular Weight
406.9 g/mol
Dates
- Create:2010-03-23
Chemical Structure Depiction
9-chloro-2-(4-methylsulfanylphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
InChI=1S/C23H19ClN2OS/c1-28-18-10-7-15(8-11-18)20-14-21-19-13-17(24)9-12-22(19)27-23(26(21)25-20)16-5-3-2-4-6-16/h2-13,21,23H,14H2,1H3
QULKSLZWQFTNLS-UHFFFAOYSA-N
CSC1=CC=C(C=C1)C2=NN3C(C2)C4=C(C=CC(=C4)Cl)OC3C5=CC=CC=C5
C23H19ClN2OS
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
406.9 g/mol
Property Name
XLogP3-AA
Property Value
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
406.0906621 g/mol
Property Name
Monoisotopic Mass
Property Value
406.0906621 g/mol
Property Name
Topological Polar Surface Area
Property Value
50.1 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
573
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