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ZINC01862569,,, :Molecular Weight386.257913 [g/mol]Molecular Formula

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摘 要:ZINC01862569,,, :Molecular Weight386.257913 [g/mol]Molecular FormulaC15H10F4N4O4XLogP1.5H-Bond Donor3H-Bond Acceptor8Rotatable Bond Count2Tautomer Count22Exact Mass386.063818MonoIsotopic Mass386.063818Topological Polar Surface Area108Heavy Atom Cou
[Synonyms]
ZINC01862569


Properties Computed from Structure:Molecular Weight386.257913 [g/mol]Molecular FormulaC15H10F4N4O4XLogP1.5H-Bond Donor3H-Bond Acceptor8Rotatable Bond Count2Tautomer Count22Exact Mass386.063818MonoIsotopic Mass386.063818Topological Polar Surface Area108Heavy Atom Count27Formal Charge0Complexity765Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 2-fluoro-N-[(5R)-1-methyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[4,
5-e]pyrimidin-5-yl]benzamide
Canonical SMILES: CN1C2=C(C(=O)NC1=O)C(C(=O)N2)(C(F)(F)F)NC(=O)C3=CC=CC=C3F
Isomeric SMILES: CN1C2=C(C(=O)NC1=O)[C@@](C(=O)N2)(C(F)(F)F)NC(=O)C3=CC=CC=C3F
InChI: InChI=1/C15H10F4N4O4/c1-23-9-8(11(25)21-13(23)27)14(12(26)20-9,15(17,
18)19)22-10(24)6-4-2-3-5-7(6)16/h2-5H,1H3,(H,20,26)(H,22,24)(H,21,25,
27)/t14-/m1/s1/f/h20-22H


Compound Info:CID: 1619258  Create Date: 2005-07-12
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 40 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 32500695 - External ID: 1300860
   ZINC ( 1 )
SID: 2000257 - External ID: ZINC01862569

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2000257 - External ID: ZINC01862569

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1619258Molecular Weight386.257913 [g/mol]Molecular FormulaC15H10F4N4O4XLogP1.5H-Bond Donor3H-Bond Acceptor8  Links
Chemical Structure Search

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[Structure]
ZINC01862569,,,   :Molecular Weight386.257913 [g/mol]Molecular Formula

[ Properties Computed from Structure]
Molecular Weight386.257913 [g/mol]
Molecular FormulaC15H10F4N4O4
XLogP1.5
H-Bond Donor3
H-Bond Acceptor8
Rotatable Bond Count2
Tautomer Count22
Exact Mass386.063818
MonoIsotopic Mass386.063818
Topological Polar Surface Area108
Heavy Atom Count27
Formal Charge0
Complexity765
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-fluoro-N-[(5R)-1-methyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[4,
5-e]pyrimidin-5-yl]benzamide
Canonical SMILES: CN1C2=C(C(=O)NC1=O)C(C(=O)N2)(C(F)(F)F)NC(=O)C3=CC=CC=C3F
Isomeric SMILES: CN1C2=C(C(=O)NC1=O)[C@@](C(=O)N2)(C(F)(F)F)NC(=O)C3=CC=CC=C3F
InChI: InChI=1/C15H10F4N4O4/c1-23-9-8(11(25)21-13(23)27)14(12(26)20-9,15(17,
18)19)22-10(24)6-4-2-3-5-7(6)16/h2-5H,1H3,(H,20,26)(H,22,24)(H,21,25,
27)/t14-/m1/s1/f/h20-22H

 
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