CID 44885048
PubChem CID
44885048
Structure
Molecular Formula
Status
Non-live
Molecular Weight
465.0 g/mol
Dates
- Create:2010-03-23
Chemical Structure Depiction
methyl 4-[9-chloro-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
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
UKELCSUZXOVIGZ-UHFFFAOYSA-N
COC(=O)C1=CC=C(C=C1)C2N3C(CC(=N3)C4=CC=C(C=C4)SC)C5=C(O2)C=CC(=C5)Cl
C25H21ClN2O3S
Property Name
Property Value
Reference
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
Old substance
CONTENTS