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NSC136578 - Compound Summary (CID 282745)

Depositor-Supplied Synonyms: (Total: 3)
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NSC136578
CID282745
76886-86-7


Properties Computed from Structure:
Molecular Weight246.25856 [g/mol]
Molecular FormulaC14H14O4
XLogP3-AA3
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count4
Exact Mass246.089209
MonoIsotopic Mass246.089209
Topological Polar Surface Area44.8
Heavy Atom Count18
Formal Charge0
Complexity292
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: methyl 6,7-dimethoxynaphthalene-2-carboxylate
Canonical SMILES: COC1=C(C=C2C=C(C=CC2=C1)C(=O)OC)OC
InChI: InChI=1S/C14H14O4/c1-16-12-7-9-4-5-10(14(15)18-3)6-11(9)8-13(12)17-2/h4-
8H,1-3H3
InChIKey: TULPQRWJLLDMQC-UHFFFAOYSA-N


Compound Information:
CID 282745   
Create Date: 2005-03-26


Similar Compounds: 328 Links
Similar Conformers: 1818 Links    View Conformers


Substance Information:
Substances: 5 Links

Category: [for same structure substances]
Biological Properties: 3 Links
   DiscoveryGate ( 1 )
SID 8867796 - External ID: 282745
   DTP/NCI ( 1 )
SID 424443 - External ID: 136578
   NextBio ( 1 )
SID 51586444 - External ID: 282745

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID 41302351 - External ID: 249035

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID 7689007 - External ID: 5152132
     

2D

3D
Compound ID282745
Molecular Weight246.25856 [g/mol]
Molecular FormulaC14H14O4
XLogP3-AA3
H-Bond Donor0
H-Bond Acceptor4


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