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T0515-1067,,, :Molecular Weight496.62322 [g/mol]Molecular FormulaC29

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摘 要:T0515-1067,,, :Molecular Weight496.62322 [g/mol]Molecular FormulaC29H28N4O2SXLogP7.8H-Bond Donor0H-Bond Acceptor5Rotatable Bond Count7Exact Mass496.193297MonoIsotopic Mass496.193297Topological Polar Surface Area68.1Heavy Atom Count36Formal Charge0C
[Synonyms]
T0515-1067


Properties Computed from Structure:Molecular Weight496.62322 [g/mol]Molecular FormulaC29H28N4O2SXLogP7.8H-Bond Donor0H-Bond Acceptor5Rotatable Bond Count7Exact Mass496.193297MonoIsotopic Mass496.193297Topological Polar Surface Area68.1Heavy Atom Count36Formal Charge0Complexity765Isotope 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-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,
4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
Canonical SMILES: C1CCC(CC1)N2C(=NN=C2SCCN3C(=O)C4=CC=CC=C4C3=O)CC5=CC=CC6=CC=CC=C65
InChI: InChI=1/C29H28N4O2S/c34-27-24-15-6-7-16-25(24)28(35)32(27)17-18-36-29-
31-30-26(33(29)22-12-2-1-3-13-22)19-21-11-8-10-20-9-4-5-14-23(20)21/h4-
11,14-16,22H,1-3,12-13,17-19H2


Compound Info:CID: 2406423  Create Date: 2005-07-15

Similar Compounds: 24 Links


Substance Info:Substances: 4 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 9341668 - External ID: 2406423

Substance Vendors: 2 Links
   Ambinter ( 1 )
SID: 25135658 - External ID: T0515-1067
   ChemSpider ( 1 )
SID: 30607480 - External ID: 1796935

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 4734796 - External ID: 5376281

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2406423Molecular Weight496.62322 [g/mol]Molecular FormulaC29H28N4O2SXLogP7.8H-Bond Donor0H-Bond Acceptor5  Links
Chemical Structure Search

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[Structure]
T0515-1067,,,   :Molecular Weight496.62322 [g/mol]Molecular FormulaC29

[ Properties Computed from Structure]
Molecular Weight496.62322 [g/mol]
Molecular FormulaC29H28N4O2S
XLogP7.8
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count7
Exact Mass496.193297
MonoIsotopic Mass496.193297
Topological Polar Surface Area68.1
Heavy Atom Count36
Formal Charge0
Complexity765
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-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,
4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
Canonical SMILES: C1CCC(CC1)N2C(=NN=C2SCCN3C(=O)C4=CC=CC=C4C3=O)CC5=CC=CC6=CC=CC=C65
InChI: InChI=1/C29H28N4O2S/c34-27-24-15-6-7-16-25(24)28(35)32(27)17-18-36-29-
31-30-26(33(29)22-12-2-1-3-13-22)19-21-11-8-10-20-9-4-5-14-23(20)21/h4-
11,14-16,22H,1-3,12-13,17-19H2

 
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