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Chemical ID: 6752168
Chemical ID:
6752168
Name [?]:
6-bromo-2-(2,4-dimethoxyphenyl)-quinoline-4-carboxylate
SMILES [?]:
COc1ccc(c(c1)OC)c2cc(c3cc(ccc3n2)Br)C(=O)[O-]
InChi [?]:
InChI=1/C18H14BrNO4/c1-23-11-4-5-12(17(8-11)24-2)16-9-14(18(21)22)13-7-10(19)3-6-15(13)20-16/h3-9H,1-2H3,(H,21,22)/p-1
InChi Info:
AuxInfo=1/1/N:1,10,17,4,5,18,15,8,12,16,3,6,14,13,19,11,7,22,21,20,23,24,2,9/E:(21,22)/rA:24nCOCCCCCCOCCCCCCCCCCNBrCOO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s13;s14;d15;s16;d17;d14s18;d11s19;s16;s13;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13BrNO4- |
All Atoms: | 37 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -30.4991 |
Area: | 520.429 |
Solvation: | -43.5099 |
Coulombic: | -22.0897 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 387.204 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.92 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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