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Chemical ID: 7440479
Chemical ID:
7440479
Name [?]:
2-[(3-ethoxycarbonyl-8-methoxy-4-quinolyl)amino]benzoic acid
SMILES [?]:
CCOC(=O)c1cnc2c(c1Nc3ccccc3C(=O)O)cccc2OC
InChi [?]:
InChI=1/C20H18N2O5/c1-3-27-20(25)14-11-21-18-13(8-6-10-16(18)26-2)17(14)22-15-9-5-4-7-12(15)19(23)24/h4-11H,3H2,1-2H3,(H,21,22)(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,27,2,16,15,23,17,22,14,24,7,18,10,6,13,25,11,9,19,4,8,12,20,21,5,26,3/E:(23,24)/rA:27nCCOCOCCNCCCNCCCCCCCOOCCCCOC/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d6s10;s11;s12;s13;d14;s15;d16;d13s17;s18;d19;s19;d10;s22;d23;d9s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O5 |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.72621 |
Area: | 539.714 |
Solvation: | -4.76663 |
Coulombic: | -71.2851 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 366.367 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.08 |
LogP (Chemaxon): | 2.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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