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AK-968/41024645,,, :Molecular Weight437.893843 [g/mol]Molecular Form

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摘 要:AK-968/41024645,,, :Molecular Weight437.893843 [g/mol]Molecular FormulaC24H21ClFN3O2XLogP6H-Bond Donor1H-Bond Acceptor6Rotatable Bond Count5Tautomer Count2Exact Mass437.130633MonoIsotopic Mass437.130633Topological Polar Surface Area81.2Heavy Atom C
[Synonyms]
AK-968/41024645


Properties Computed from Structure:Molecular Weight437.893843 [g/mol]Molecular FormulaC24H21ClFN3O2XLogP6H-Bond Donor1H-Bond Acceptor6Rotatable Bond Count5Tautomer Count2Exact Mass437.130633MonoIsotopic Mass437.130633Topological Polar Surface Area81.2Heavy Atom Count31Formal Charge0Complexity646Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 2-amino-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5,6,7,
8-tetrahydroquinoline-3-carbonitrile
Canonical SMILES: COC1=C(C=C(C=C1)C2=C(C(=NC3=C2CCCC3)N)C#N)COC4=C(C=C(C=C4)F)Cl
InChI: InChI=1/C24H21ClFN3O2/c1-30-21-8-6-14(10-15(21)13-31-22-9-7-16(26)11-19
(22)25)23-17-4-2-3-5-20(17)29-24(28)18(23)12-27/h6-11H,2-5,13H2,1H3,(H2,
28,29)/f/h28H2


Compound Info:CID: 1763884  Create Date: 2005-07-12

Similar Compounds: 23 Links


Substance Info:Substances: 4 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 9133258 - External ID: 1763884

Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 31772012 - External ID: 1391819
   Specs ( 1 )
SID: 17083204 - External ID: AK-968/41024645

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 4867640 - External ID: 6311573

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1763884Molecular Weight437.893843 [g/mol]Molecular FormulaC24H21ClFN3O2XLogP6H-Bond Donor1H-Bond Acceptor6  Links
Chemical Structure Search

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[Structure]
AK-968/41024645,,,   :Molecular Weight437.893843 [g/mol]Molecular Form

[ Properties Computed from Structure]
Molecular Weight437.893843 [g/mol]
Molecular FormulaC24H21ClFN3O2
XLogP6
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count2
Exact Mass437.130633
MonoIsotopic Mass437.130633
Topological Polar Surface Area81.2
Heavy Atom Count31
Formal Charge0
Complexity646
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-amino-4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5,6,7,
8-tetrahydroquinoline-3-carbonitrile
Canonical SMILES: COC1=C(C=C(C=C1)C2=C(C(=NC3=C2CCCC3)N)C#N)COC4=C(C=C(C=C4)F)Cl
InChI: InChI=1/C24H21ClFN3O2/c1-30-21-8-6-14(10-15(21)13-31-22-9-7-16(26)11-19
(22)25)23-17-4-2-3-5-20(17)29-24(28)18(23)12-27/h6-11H,2-5,13H2,1H3,(H2,
28,29)/f/h28H2

 
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