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Chemical ID: 3998348
Chemical ID:
3998348
Name [?]:
6-bromo-2-(4-methoxyphenyl)-quinoline-4-carboxylic acid
SMILES [?]:
COc1ccc(cc1)c2cc(c3cc(ccc3n2)Br)C(=O)O
InChi [?]:
InChI=1/C17H12BrNO3/c1-22-12-5-2-10(3-6-12)16-9-14(17(20)21)13-8-11(18)4-7-15(13)19-16/h2-9H,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,5,7,15,4,8,16,13,10,6,14,3,12,11,17,9,20,19,18,21,22,2/E:(2,3)(5,6)(20,21)/rA:22nCOCCCCCCCCCCCCCCCNBrCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s12;d13;s14;d15;d12s16;d9s17;s14;s11;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12BrNO3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.13991 |
Area: | 495.896 |
Solvation: | -3.25749 |
Coulombic: | -41.226 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 358.186 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.48 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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