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ZINC03263971,,, :Molecular Weight368.4494 [g/mol]Molecular FormulaC2

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摘 要:ZINC03263971,,, :Molecular Weight368.4494 [g/mol]Molecular FormulaC20H20N2O3SXLogP3.5H-Bond Donor1H-Bond Acceptor3Rotatable Bond Count7Tautomer Count2Exact Mass368.119463MonoIsotopic Mass368.119463Topological Polar Surface Area66.5Heavy Atom Count2
[Synonyms]
ZINC03263971


Properties Computed from Structure:Molecular Weight368.4494 [g/mol]Molecular FormulaC20H20N2O3SXLogP3.5H-Bond Donor1H-Bond Acceptor3Rotatable Bond Count7Tautomer Count2Exact Mass368.119463MonoIsotopic Mass368.119463Topological Polar Surface Area66.5Heavy Atom Count26Formal Charge0Complexity509Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: (2R)-2-(1,
3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(phenylmethyl)butanamide
Canonical SMILES: CSCCC(C(=O)NCC1=CC=CC=C1)N2C(=O)C3=CC=CC=C3C2=O
Isomeric SMILES: CSCC[C@H](C(=O)NCC1=CC=CC=C1)N2C(=O)C3=CC=CC=C3C2=O
InChI: InChI=1/C20H20N2O3S/c1-26-12-11-17(18(23)21-13-14-7-3-2-4-8-14)22-19(24)
15-9-5-6-10-16(15)20(22)25/h2-10,17H,11-13H2,1H3,(H,21,
23)/t17-/m1/s1/f/h21H


Compound Info:CID: 2380508  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 1322 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 30588820 - External ID: 1778256
   ZINC ( 1 )
SID: 2795205 - External ID: ZINC03263971

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2795205 - External ID: ZINC03263971

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2380508Molecular Weight368.4494 [g/mol]Molecular FormulaC20H20N2O3SXLogP3.5H-Bond Donor1H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]
ZINC03263971,,,   :Molecular Weight368.4494 [g/mol]Molecular FormulaC2

[ Properties Computed from Structure]
Molecular Weight368.4494 [g/mol]
Molecular FormulaC20H20N2O3S
XLogP3.5
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count7
Tautomer Count2
Exact Mass368.119463
MonoIsotopic Mass368.119463
Topological Polar Surface Area66.5
Heavy Atom Count26
Formal Charge0
Complexity509
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: (2R)-2-(1,
3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(phenylmethyl)butanamide
Canonical SMILES: CSCCC(C(=O)NCC1=CC=CC=C1)N2C(=O)C3=CC=CC=C3C2=O
Isomeric SMILES: CSCC[C@H](C(=O)NCC1=CC=CC=C1)N2C(=O)C3=CC=CC=C3C2=O
InChI: InChI=1/C20H20N2O3S/c1-26-12-11-17(18(23)21-13-14-7-3-2-4-8-14)22-19(24)
15-9-5-6-10-16(15)20(22)25/h2-10,17H,11-13H2,1H3,(H,21,
23)/t17-/m1/s1/f/h21H

 
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