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ZINC03249139,,, :Molecular Weight387.21279 [g/mol]Molecular FormulaC

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摘 要:ZINC03249139,,, :Molecular Weight387.21279 [g/mol]Molecular FormulaC15H18INO3XLogP3.5H-Bond Donor0H-Bond Acceptor3Rotatable Bond Count4Exact Mass387.033136MonoIsotopic Mass387.033136Topological Polar Surface Area46.6Heavy Atom Count20Formal Charge0
[Synonyms]
ZINC03249139


Properties Computed from Structure:Molecular Weight387.21279 [g/mol]Molecular FormulaC15H18INO3XLogP3.5H-Bond Donor0H-Bond Acceptor3Rotatable Bond Count4Exact Mass387.033136MonoIsotopic Mass387.033136Topological Polar Surface Area46.6Heavy Atom Count20Formal Charge0Complexity353Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-iodobenzoate
Canonical SMILES: CC1CCCN(C1)C(=O)COC(=O)C2=CC=C(C=C2)I
Isomeric SMILES: C[C@@H]1CCCN(C1)C(=O)COC(=O)C2=CC=C(C=C2)I
InChI: InChI=1/C15H18INO3/c1-11-3-2-8-17(9-11)14(18)10-20-15(19)12-4-6-13(16)7-
5-12/h4-7,11H,2-3,8-10H2,1H3/t11-/m1/s1


Compound Info:CID: 2366270  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 281 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 30450136 - External ID: 1767630
   ZINC ( 1 )
SID: 2780748 - External ID: ZINC03249139

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2780748 - External ID: ZINC03249139

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2366270Molecular Weight387.21279 [g/mol]Molecular FormulaC15H18INO3XLogP3.5H-Bond Donor0H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]
ZINC03249139,,,   :Molecular Weight387.21279 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight387.21279 [g/mol]
Molecular FormulaC15H18INO3
XLogP3.5
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count4
Exact Mass387.033136
MonoIsotopic Mass387.033136
Topological Polar Surface Area46.6
Heavy Atom Count20
Formal Charge0
Complexity353
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-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-iodobenzoate
Canonical SMILES: CC1CCCN(C1)C(=O)COC(=O)C2=CC=C(C=C2)I
Isomeric SMILES: C[C@@H]1CCCN(C1)C(=O)COC(=O)C2=CC=C(C=C2)I
InChI: InChI=1/C15H18INO3/c1-11-3-2-8-17(9-11)14(18)10-20-15(19)12-4-6-13(16)7-
5-12/h4-7,11H,2-3,8-10H2,1H3/t11-/m1/s1

 
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