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Chemical ID: 4432043
Chemical ID:
4432043
Name [?]:
6-bromo-2-(3,4,5-trimethoxyphenyl)-quinoline-4-carboxylic acid
SMILES [?]:
COc1cc(cc(c1OC)OC)c2cc(c3cc(ccc3n2)Br)C(=O)O
InChi [?]:
InChI=1/C19H16BrNO5/c1-24-16-6-10(7-17(25-2)18(16)26-3)15-9-13(19(22)23)12-8-11(20)4-5-14(12)21-15/h4-9H,1-3H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,12,10,19,20,4,6,17,14,5,18,16,15,21,13,3,7,8,24,23,22,25,26,2,11,9/E:(1,2)(6,7)(16,17)(22,23)(24,25)/rA:26nCOCCCCCCOCOCCCCCCCCCCNBrCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;s13;d14;s15;s16;d17;s18;d19;d16s20;d13s21;s18;s15;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16BrNO5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.5715 |
Area: | 559.398 |
Solvation: | -6.41346 |
Coulombic: | -54.4364 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 418.238 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.91 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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