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Chemical ID: 4665070
Chemical ID:
4665070
Name [?]:
2-(4-pyridylmethylene)indane-1,3-dione
SMILES [?]:
c1ccc2c(c1)C(=O)C(=Cc3ccncc3)C2=O
InChi [?]:
InChI=1/C15H9NO2/c17-14-11-3-1-2-4-12(11)15(18)13(14)9-10-5-7-16-8-6-10/h1-9H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,12,16,13,15,10,11,5,4,9,7,17,14,8,18/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)/rA:18nCCCCCCCOCCCCCNCCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;d9;s10;s11;d12;s13;d14;d11s15;s4s9;d17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H9NO2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.05565 |
Area: | 404.137 |
Solvation: | -3.04777 |
Coulombic: | -21.6449 |
Bond Count [?]
All: | 20 |
Single: | 11 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 235.238 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.05 |
LogP (Chemaxon): | 2.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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