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ZINC03342982,,, :Molecular Weight299.38742 [g/mol]Molecular FormulaC

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摘 要:ZINC03342982,,, :Molecular Weight299.38742 [g/mol]Molecular FormulaC18H23N2O2+H-Bond Donor2H-Bond Acceptor2Rotatable Bond Count6Tautomer Count2Exact Mass299.175953MonoIsotopic Mass299.175953Topological Polar Surface Area54.9Heavy Atom Count22Formal
[Synonyms]
ZINC03342982


Properties Computed from Structure:Molecular Weight299.38742 [g/mol]Molecular FormulaC18H23N2O2+H-Bond Donor2H-Bond Acceptor2Rotatable Bond Count6Tautomer Count2Exact Mass299.175953MonoIsotopic Mass299.175953Topological Polar Surface Area54.9Heavy Atom Count22Formal Charge1Complexity348Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: [(1S)-1-(2-methoxyphenyl)ethyl]-[2-[(3-methylphenyl)amino]-2-oxoethyl]
azanium
Canonical SMILES: CC1=CC(=CC=C1)NC(=O)C[NH2+]C(C)C2=CC=CC=C2OC
Isomeric SMILES: CC1=CC(=CC=C1)NC(=O)C[NH2+][C@@H](C)C2=CC=CC=C2OC
InChI: InChI=1/C18H22N2O2/c1-13-7-6-8-15(11-13)20-18(21)12-19-14(2)16-9-4-5-10-
17(16)22-3/h4-11,14,19H,12H2,1-3H3,(H,20,
21)/p+1/t14-/m0/s1/fC18H23N2O2/h19-20H/q+1


Compound Info:CID: 2459425  Create Date: 2005-07-16Parent CID: 2459426
Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 1567 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 30681107 - External ID: 1835879
   ZINC ( 1 )
SID: 2871859 - External ID: ZINC03342982

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2871859 - External ID: ZINC03342982

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2459425Molecular Weight299.38742 [g/mol]Molecular FormulaC18H23N2O2+H-Bond Donor2H-Bond Acceptor2  Links
Chemical Structure Search

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[Structure]
ZINC03342982,,,   :Molecular Weight299.38742 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight299.38742 [g/mol]
Molecular FormulaC18H23N2O2+
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count6
Tautomer Count2
Exact Mass299.175953
MonoIsotopic Mass299.175953
Topological Polar Surface Area54.9
Heavy Atom Count22
Formal Charge1
Complexity348
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: [(1S)-1-(2-methoxyphenyl)ethyl]-[2-[(3-methylphenyl)amino]-2-oxoethyl]
azanium
Canonical SMILES: CC1=CC(=CC=C1)NC(=O)C[NH2+]C(C)C2=CC=CC=C2OC
Isomeric SMILES: CC1=CC(=CC=C1)NC(=O)C[NH2+][C@@H](C)C2=CC=CC=C2OC
InChI: InChI=1/C18H22N2O2/c1-13-7-6-8-15(11-13)20-18(21)12-19-14(2)16-9-4-5-10-
17(16)22-3/h4-11,14,19H,12H2,1-3H3,(H,20,
21)/p+1/t14-/m0/s1/fC18H23N2O2/h19-20H/q+1

 
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