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ASN 03276611,,, :Molecular Weight386.482923 [g/mol]Molecular Formula

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摘 要:ASN 03276611,,, :Molecular Weight386.482923 [g/mol]Molecular FormulaC21H23FN2O2SXLogP4.2H-Bond Donor3H-Bond Acceptor3Rotatable Bond Count1Tautomer Count9Exact Mass386.146427MonoIsotopic Mass386.146427Topological Polar Surface Area53.5Heavy Atom Cou
[Synonyms]
ASN 03276611


Properties Computed from Structure:Molecular Weight386.482923 [g/mol]Molecular FormulaC21H23FN2O2SXLogP4.2H-Bond Donor3H-Bond Acceptor3Rotatable Bond Count1Tautomer Count9Exact Mass386.146427MonoIsotopic Mass386.146427Topological Polar Surface Area53.5Heavy Atom Count27Formal Charge0Complexity581Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count2Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 4'-(4-fluorophenyl)-7'-hydroxy-6,6,8'-trimethylspiro[1,3-diazinane-4,
2'-chroman]-2-thione
Canonical SMILES: CC1=C(C=CC2=C1OC3(CC2C4=CC=C(C=C4)F)CC(NC(=S)N3)(C)C)O
InChI: InChI=1/C21H23FN2O2S/c1-12-17(25)9-8-15-16(13-4-6-14(22)7-5-13)10-21(26-
18(12)15)11-20(2,3)23-19(27)24-21/h4-9,16,25H,10-11H2,1-3H3,(H2,23,24,
27)/f/h23-24H


Compound Info:CID: 3171506  Create Date: 2005-08-10
Related Compounds:
Same, Connectivity: 5 Links

Similar Compounds: 143 Links


Substance Info:Substances: 4 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 9031439 - External ID: 3171506

Substance Vendors: 2 Links
   ASINEX ( 1 )
SID: 4138149 - External ID: ASN 03276611
   ChemSpider ( 1 )
SID: 41598338 - External ID: 2422773

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 4537063 - External ID: 3857612

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID3171506Molecular Weight386.482923 [g/mol]Molecular FormulaC21H23FN2O2SXLogP4.2H-Bond Donor3H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]
ASN 03276611,,,   :Molecular Weight386.482923 [g/mol]Molecular Formula

[ Properties Computed from Structure]
Molecular Weight386.482923 [g/mol]
Molecular FormulaC21H23FN2O2S
XLogP4.2
H-Bond Donor3
H-Bond Acceptor3
Rotatable Bond Count1
Tautomer Count9
Exact Mass386.146427
MonoIsotopic Mass386.146427
Topological Polar Surface Area53.5
Heavy Atom Count27
Formal Charge0
Complexity581
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count2
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4'-(4-fluorophenyl)-7'-hydroxy-6,6,8'-trimethylspiro[1,3-diazinane-4,
2'-chroman]-2-thione
Canonical SMILES: CC1=C(C=CC2=C1OC3(CC2C4=CC=C(C=C4)F)CC(NC(=S)N3)(C)C)O
InChI: InChI=1/C21H23FN2O2S/c1-12-17(25)9-8-15-16(13-4-6-14(22)7-5-13)10-21(26-
18(12)15)11-20(2,3)23-19(27)24-21/h4-9,16,25H,10-11H2,1-3H3,(H2,23,24,
27)/f/h23-24H

 
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