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Chemical ID: 5637326
Chemical ID:
5637326
Name [?]:
ethyl 6-bromo-2-(2-hydroxyphenyl)-quinoline-4-carboxylate
SMILES [?]:
CCOC(=O)c1cc(nc2c1cc(cc2)Br)c3ccccc3O
InChi [?]:
InChI=1/C18H14BrNO3/c1-2-23-18(22)14-10-16(12-5-3-4-6-17(12)21)20-15-8-7-11(19)9-13(14)15/h3-10,21H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,19,20,18,21,14,15,12,7,13,17,11,6,10,8,22,4,16,9,23,5,3/rA:23nCCOCOCCCNCCCCCCBrCCCCCCO/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s11;d12;s13;s10d14;s13;s8;s17;d18;s19;d20;d17s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14BrNO3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0773 |
Area: | 519.747 |
Solvation: | -2.91637 |
Coulombic: | -42.3008 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 372.213 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.9 |
LogP (Chemaxon): | 4.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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