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Chemical ID: 5767946
Chemical ID:
5767946
Name [?]:
6-bromo-2-(3-isobutoxyphenyl)-quinoline-4-carboxylic acid
SMILES [?]:
CC(C)COc1cccc(c1)c2cc(c3cc(ccc3n2)Br)C(=O)O
InChi [?]:
InChI=1/C20H18BrNO3/c1-12(2)11-25-15-5-3-4-13(8-15)19-10-17(20(23)24)16-9-14(21)6-7-18(16)22-19/h3-10,12H,11H2,1-2H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,3,8,9,7,18,19,11,16,13,4,2,10,17,6,15,14,20,12,23,22,21,24,25,5/E:(1,2)(23,24)/rA:25nCCCCOCCCCCCCCCCCCCCCNBrCOO/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;d13;s14;s15;d16;s17;d18;d15s19;d12s20;s17;s14;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18BrNO3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1093 |
Area: | 571.905 |
Solvation: | -3.18837 |
Coulombic: | -42.2274 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 400.266 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.56 |
LogP (Chemaxon): | 5.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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