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Chemical ID: 5146524
Chemical ID:
5146524
Name [?]:
8-chloro-2-(4-ethoxyphenyl)-quinoline-4-carboxylic acid
SMILES [?]:
CCOc1ccc(cc1)c2cc(c3cccc(c3n2)Cl)C(=O)O
InChi [?]:
InChI=1/C18H14ClNO3/c1-2-23-12-8-6-11(7-9-12)16-10-14(18(21)22)13-4-3-5-15(19)17(13)20-16/h3-10H,2H2,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,15,14,16,6,8,5,9,11,7,4,13,12,17,10,18,21,20,19,22,23,3/E:(6,7)(8,9)(21,22)/rA:23nCCOCCCCCCCCCCCCCCCNClCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s13;d14;s15;d16;d13s17;d10s18;s17;s12;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14ClNO3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.84576 |
Area: | 522.471 |
Solvation: | -3.21603 |
Coulombic: | -42.2334 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 327.761 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.73 |
LogP (Chemaxon): | 4.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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