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Chemical ID: 5707756
Chemical ID:
5707756
Name [?]:
4-[[3,6-bis(ethoxycarbonyl)-1H-quinolin-4-yl]amino]benzoic acid
SMILES [?]:
CCOC(=O)c1ccc2c(c1)c(c(c[nH+]2)C(=O)OCC)Nc3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C22H20N2O6/c1-3-29-21(27)14-7-10-18-16(11-14)19(17(12-23-18)22(28)30-4-2)24-15-8-5-13(6-9-15)20(25)26/h5-12H,3-4H2,1-2H3,(H,23,24)(H,25,26)/p+1
InChi Info:
AuxInfo=1/1/N:1,20,2,19,24,26,7,23,27,8,11,14,25,6,22,10,13,9,12,28,4,16,15,21,29,30,5,17,3,18/E:(5,6)(8,9)(25,26)/rA:30nCCOCOCCCCCCCCCN+COOCCNCCCCCCCOO/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d6s10;d10;s12;d13;d9s14;s13;d16;s16;s18;s19;s12;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21N2O6+ |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.0093 |
Area: | 644.753 |
Solvation: | -37.1281 |
Coulombic: | -65.8486 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 409.412 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.1 |
LogP (Chemaxon): | 2.46 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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