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Oprea1_385401,,, :Molecular Weight571.52728 [g/mol]Molecular Formula

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摘 要:Oprea1_385401,,, :Molecular Weight571.52728 [g/mol]Molecular FormulaC31H27BrN2O2SXLogP7.6H-Bond Donor0H-Bond Acceptor3Rotatable Bond Count5Tautomer Count2Exact Mass570.097661MonoIsotopic Mass570.097661Topological Polar Surface Area49.7Heavy Atom Co
[Synonyms]
Oprea1_385401


Properties Computed from Structure:Molecular Weight571.52728 [g/mol]Molecular FormulaC31H27BrN2O2SXLogP7.6H-Bond Donor0H-Bond Acceptor3Rotatable Bond Count5Tautomer Count2Exact Mass570.097661MonoIsotopic Mass570.097661Topological Polar Surface Area49.7Heavy Atom Count37Formal Charge0Complexity962Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(2-methylphenyl)spiro[6H-
benzo[h]quinazoline-5,1'-cyclopentane]-4-one
Canonical SMILES: CC1=CC=CC=C1N2C(=O)C3=C(C4=CC=CC=C4CC35CCCC5)N=C2SCC(=O)C6=CC=C(C=C6)Br
InChI: InChI=1/C31H27BrN2O2S/c1-20-8-2-5-11-25(20)34-29(36)27-28(24-10-4-3-9-22
(24)18-31(27)16-6-7-17-31)33-30(34)37-19-26(35)21-12-14-23(32)15-13-21/
h2-5,8-15H,6-7,16-19H2,1H3


Compound Info:CID: 2064583  Create Date: 2005-07-14

Similar Compounds: 25 Links


Substance Info:Substances: 4 Links

Category: [for same structure substances]Biological Properties: 2 Links
   ChemBank ( 1 )
SID: 47496350 - External ID: Oprea1_385401
   DiscoveryGate ( 1 )
SID: 9906716 - External ID: 2064583

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID: 36034302 - External ID: 1555010

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 7776451 - External ID: 5660407

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2064583Molecular Weight571.52728 [g/mol]Molecular FormulaC31H27BrN2O2SXLogP7.6H-Bond Donor0H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]
Oprea1_385401,,,   :Molecular Weight571.52728 [g/mol]Molecular Formula

[ Properties Computed from Structure]
Molecular Weight571.52728 [g/mol]
Molecular FormulaC31H27BrN2O2S
XLogP7.6
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count2
Exact Mass570.097661
MonoIsotopic Mass570.097661
Topological Polar Surface Area49.7
Heavy Atom Count37
Formal Charge0
Complexity962
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(2-methylphenyl)spiro[6H-
benzo[h]quinazoline-5,1'-cyclopentane]-4-one
Canonical SMILES: CC1=CC=CC=C1N2C(=O)C3=C(C4=CC=CC=C4CC35CCCC5)N=C2SCC(=O)C6=CC=C(C=C6)Br
InChI: InChI=1/C31H27BrN2O2S/c1-20-8-2-5-11-25(20)34-29(36)27-28(24-10-4-3-9-22
(24)18-31(27)16-6-7-17-31)33-30(34)37-19-26(35)21-12-14-23(32)15-13-21/
h2-5,8-15H,6-7,16-19H2,1H3

 
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