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ZINC02691148,,, :Molecular Weight320.40814 [g/mol]Molecular FormulaC

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摘 要:ZINC02691148,,, :Molecular Weight320.40814 [g/mol]Molecular FormulaC19H16N2OSXLogP5H-Bond Donor0H-Bond Acceptor3Rotatable Bond Count2Exact Mass320.098334MonoIsotopic Mass320.098334Topological Polar Surface Area35Heavy Atom Count23Formal Charge0Comp
[Synonyms]
ZINC02691148


Properties Computed from Structure:Molecular Weight320.40814 [g/mol]Molecular FormulaC19H16N2OSXLogP5H-Bond Donor0H-Bond Acceptor3Rotatable Bond Count2Exact Mass320.098334MonoIsotopic Mass320.098334Topological Polar Surface Area35Heavy Atom Count23Formal Charge0Complexity399Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 2-(4-methylphenyl)-4-methylsulfanyl-5H-chromeno[3,2-e]pyrimidine
Canonical SMILES: CC1=CC=C(C=C1)C2=NC3=C(CC4=CC=CC=C4O3)C(=N2)SC
InChI: InChI=1/C19H16N2OS/c1-12-7-9-13(10-8-12)17-20-18-15(19(21-17)23-2)11-14-
5-3-4-6-16(14)22-18/h3-10H,11H2,1-2H3


Compound Info:CID: 2136779  Create Date: 2005-07-15

Similar Compounds: 109 Links


Substance Info:Substances: 3 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 10133071 - External ID: 2136779

Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 29401501 - External ID: 1600452
   ZINC ( 1 )
SID: 2540725 - External ID: ZINC02691148

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2540725 - External ID: ZINC02691148

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2136779Molecular Weight320.40814 [g/mol]Molecular FormulaC19H16N2OSXLogP5H-Bond Donor0H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]
ZINC02691148,,,   :Molecular Weight320.40814 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight320.40814 [g/mol]
Molecular FormulaC19H16N2OS
XLogP5
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count2
Exact Mass320.098334
MonoIsotopic Mass320.098334
Topological Polar Surface Area35
Heavy Atom Count23
Formal Charge0
Complexity399
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-(4-methylphenyl)-4-methylsulfanyl-5H-chromeno[3,2-e]pyrimidine
Canonical SMILES: CC1=CC=C(C=C1)C2=NC3=C(CC4=CC=CC=C4O3)C(=N2)SC
InChI: InChI=1/C19H16N2OS/c1-12-7-9-13(10-8-12)17-20-18-15(19(21-17)23-2)11-14-
5-3-4-6-16(14)22-18/h3-10H,11H2,1-2H3

 
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