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Chemical ID: 6491076
Chemical ID:
6491076
Name [?]:
2-(2-pyridylimino)indane-1,3-dione
SMILES [?]:
c1ccc2c(c1)c(=O)c(=Nc3ccccn3)c2=O
InChi [?]:
InChI=1/C14H8N2O2/c17-13-9-5-1-2-6-10(9)14(18)12(13)16-11-7-3-4-8-15-11/h1-8H
InChi Info:
AuxInfo=1/0/N:1,2,13,14,6,3,12,15,5,4,11,9,7,17,16,10,8,18/E:(1,2)(5,6)(9,10)(13,14)(17,18)/rA:18nCCCCCCCOCNCCCCCNCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;d9;s10;s11;d12;s13;d14;d11s15;s4s9;d17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H8N2O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.91023 |
Area: | 405.401 |
Solvation: | -3.22479 |
Coulombic: | -28.3885 |
Bond Count [?]
All: | 20 |
Single: | 11 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 236.226 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.92 |
LogP (Chemaxon): | 2.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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