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ZINC02701395,,, :Molecular Weight266.35596 [g/mol]Molecular FormulaC

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摘 要:ZINC02701395,,, :Molecular Weight266.35596 [g/mol]Molecular FormulaC15H24NO3+H-Bond Donor2H-Bond Acceptor3Rotatable Bond Count7Tautomer Count2Exact Mass266.175619MonoIsotopic Mass266.175619Topological Polar Surface Area63.1Heavy Atom Count19Formal
[Synonyms]
ZINC02701395


Properties Computed from Structure:Molecular Weight266.35596 [g/mol]Molecular FormulaC15H24NO3+H-Bond Donor2H-Bond Acceptor3Rotatable Bond Count7Tautomer Count2Exact Mass266.175619MonoIsotopic Mass266.175619Topological Polar Surface Area63.1Heavy Atom Count19Formal Charge1Complexity286Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: [(2S)-3-(2-acetylphenoxy)-2-hydroxypropyl]-tert-butylazanium
Canonical SMILES: CC(=O)C1=CC=CC=C1OCC(C[NH2+]C(C)(C)C)O
Isomeric SMILES: CC(=O)C1=CC=CC=C1OC[C@H](C[NH2+]C(C)(C)C)O
InChI: InChI=1/C15H23NO3/c1-11(17)13-7-5-6-8-14(13)19-10-12(18)9-16-15(2,
3)4/h5-8,12,16,18H,9-10H2,1-4H3/p+1/t12-/m0/s1/fC15H24NO3/h16H/q+1


Compound Info:CID: 2142708  Create Date: 2005-07-15Parent CID: 2142709
Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 281 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 29405568 - External ID: 1604570
   ZINC ( 1 )
SID: 2546416 - External ID: ZINC02701395

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2546416 - External ID: ZINC02701395

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2142708Molecular Weight266.35596 [g/mol]Molecular FormulaC15H24NO3+H-Bond Donor2H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]
ZINC02701395,,,   :Molecular Weight266.35596 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight266.35596 [g/mol]
Molecular FormulaC15H24NO3+
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count7
Tautomer Count2
Exact Mass266.175619
MonoIsotopic Mass266.175619
Topological Polar Surface Area63.1
Heavy Atom Count19
Formal Charge1
Complexity286
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: [(2S)-3-(2-acetylphenoxy)-2-hydroxypropyl]-tert-butylazanium
Canonical SMILES: CC(=O)C1=CC=CC=C1OCC(C[NH2+]C(C)(C)C)O
Isomeric SMILES: CC(=O)C1=CC=CC=C1OC[C@H](C[NH2+]C(C)(C)C)O
InChI: InChI=1/C15H23NO3/c1-11(17)13-7-5-6-8-14(13)19-10-12(18)9-16-15(2,
3)4/h5-8,12,16,18H,9-10H2,1-4H3/p+1/t12-/m0/s1/fC15H24NO3/h16H/q+1

 
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