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Chemical ID: 5789012
Chemical ID:
5789012
Name [?]:
2-(4-carboxylato-2-quinolyl)quinoline-4-carboxylate
SMILES [?]:
c1ccc2c(c1)c(cc(n2)c3cc(c4ccccc4n3)C(=O)[O-])C(=O)[O-]
InChi [?]:
InChI=1/C20H12N2O4/c23-19(24)13-9-17(21-15-7-3-1-5-11(13)15)18-10-14(20(25)26)12-6-2-4-8-16(12)22-18/h1-10H,(H,23,24)(H,25,26)/p-2
InChi Info:
AuxInfo=1/1/N:1,16,2,17,6,15,3,18,8,12,5,14,7,13,4,19,9,11,24,21,10,20,25,26,22,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)/gE:(1,2)/rA:26nCCCCCCCCCNCCCCCCCCCNCOO-COO-/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s9;s11;d12;s13;s14;d15;s16;d17;d14s18;d11s19;s13;d21;s21;s7;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H10N2O4-2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -84.0937 |
Area: | 528.942 |
Solvation: | -97.3172 |
Coulombic: | -0.919082 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 342.304 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.61 |
LogP (Chemaxon): | 3.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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