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ZINC02820895,,, :Molecular Weight244.28904 [g/mol]Molecular FormulaC

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摘 要:ZINC02820895,,, :Molecular Weight244.28904 [g/mol]Molecular FormulaC14H16N2O2H-Bond Donor2H-Bond Acceptor3Rotatable Bond Count0Exact Mass244.121178MonoIsotopic Mass244.121178Topological Polar Surface Area72.5Heavy Atom Count18Formal Charge0Complexi
[Synonyms]
ZINC02820895


Properties Computed from Structure:Molecular Weight244.28904 [g/mol]Molecular FormulaC14H16N2O2H-Bond Donor2H-Bond Acceptor3Rotatable Bond Count0Exact Mass244.121178MonoIsotopic Mass244.121178Topological Polar Surface Area72.5Heavy Atom Count18Formal Charge0Complexity350Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: (3S)-1,1-dimethyl-4,9-dihydro-3H-pyrido[5,4-b]indol-2-ium-3-carboxylate
Canonical SMILES: CC1(C2=C(CC([NH2+]1)C(=O)[O-])C3=CC=CC=C3N2)C
Isomeric SMILES: CC1(C2=C(C[C@H]([NH2+]1)C(=O)[O-])C3=CC=CC=C3N2)C
InChI: InChI=1/C14H16N2O2/c1-14(2)12-9(7-11(16-14)13(17)18)8-5-3-4-6-10(8)15-
12/h3-6,11,15-16H,7H2,1-2H3,(H,17,18)/t11-/m0/s1/f/h16H


Compound Info:CID: 2180476  Create Date: 2005-07-15Parent CID: 2180477
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 1141 Links


Substance Info:Substances: 3 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 10149119 - External ID: 2180476

Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 41826442 - External ID: 1628392
   ZINC ( 1 )
SID: 2585606 - External ID: ZINC02820895

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2585606 - External ID: ZINC02820895

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2180476Molecular Weight244.28904 [g/mol]Molecular FormulaC14H16N2O2H-Bond Donor2H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]
ZINC02820895,,,   :Molecular Weight244.28904 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight244.28904 [g/mol]
Molecular FormulaC14H16N2O2
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count0
Exact Mass244.121178
MonoIsotopic Mass244.121178
Topological Polar Surface Area72.5
Heavy Atom Count18
Formal Charge0
Complexity350
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: (3S)-1,1-dimethyl-4,9-dihydro-3H-pyrido[5,4-b]indol-2-ium-3-carboxylate
Canonical SMILES: CC1(C2=C(CC([NH2+]1)C(=O)[O-])C3=CC=CC=C3N2)C
Isomeric SMILES: CC1(C2=C(C[C@H]([NH2+]1)C(=O)[O-])C3=CC=CC=C3N2)C
InChI: InChI=1/C14H16N2O2/c1-14(2)12-9(7-11(16-14)13(17)18)8-5-3-4-6-10(8)15-
12/h3-6,11,15-16H,7H2,1-2H3,(H,17,18)/t11-/m0/s1/f/h16H

 
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