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ZINC02117625,,, :Molecular Weight278.3236 [g/mol]Molecular FormulaC1

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摘 要:ZINC02117625,,, :Molecular Weight278.3236 [g/mol]Molecular FormulaC15H20NO4+H-Bond Donor3H-Bond Acceptor4Rotatable Bond Count5Tautomer Count3Exact Mass278.139233MonoIsotopic Mass278.139233Topological Polar Surface Area71.2Heavy Atom Count20Formal C
[Synonyms]
ZINC02117625


Properties Computed from Structure:Molecular Weight278.3236 [g/mol]Molecular FormulaC15H20NO4+H-Bond Donor3H-Bond Acceptor4Rotatable Bond Count5Tautomer Count3Exact Mass278.139233MonoIsotopic Mass278.139233Topological Polar Surface Area71.2Heavy Atom Count20Formal Charge1Complexity382Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: ethyl-(2-hydroxyethyl)-[(6-hydroxy-7-methyl-2-oxochromen-4-yl)methyl]
azanium
Canonical SMILES: CC[NH+](CCO)CC1=CC(=O)OC2=CC(=C(C=C12)O)C
InChI: InChI=1/C15H19NO4/c1-3-16(4-5-17)9-11-7-15(19)20-14-6-10(2)13(18)8-12
(11)14/h6-8,17-18H,3-5,9H2,1-2H3/p+1/fC15H20NO4/h16H/q+1


Compound Info:CID: 1772217  Create Date: 2005-07-12Parent CID: 1772218

Similar Compounds: 71 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 31776189 - External ID: 1396014
   ZINC ( 1 )
SID: 2169539 - External ID: ZINC02117625

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2169539 - External ID: ZINC02117625

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1772217Molecular Weight278.3236 [g/mol]Molecular FormulaC15H20NO4+H-Bond Donor3H-Bond Acceptor4  Links
Chemical Structure Search

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[Structure]
ZINC02117625,,,   :Molecular Weight278.3236 [g/mol]Molecular FormulaC1

[ Properties Computed from Structure]
Molecular Weight278.3236 [g/mol]
Molecular FormulaC15H20NO4+
H-Bond Donor3
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count3
Exact Mass278.139233
MonoIsotopic Mass278.139233
Topological Polar Surface Area71.2
Heavy Atom Count20
Formal Charge1
Complexity382
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: ethyl-(2-hydroxyethyl)-[(6-hydroxy-7-methyl-2-oxochromen-4-yl)methyl]
azanium
Canonical SMILES: CC[NH+](CCO)CC1=CC(=O)OC2=CC(=C(C=C12)O)C
InChI: InChI=1/C15H19NO4/c1-3-16(4-5-17)9-11-7-15(19)20-14-6-10(2)13(18)8-12
(11)14/h6-8,17-18H,3-5,9H2,1-2H3/p+1/fC15H20NO4/h16H/q+1

 
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