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Chemical ID: 4747536
Chemical ID:
4747536
Name [?]:
6-chloro-1-ethyl-4-oxo-quinoline-3-carboxylic acid
SMILES [?]:
CCn1cc(c(=O)c2c1ccc(c2)Cl)C(=O)O
InChi [?]:
InChI=1/C12H10ClNO3/c1-2-14-6-9(12(16)17)11(15)8-5-7(13)3-4-10(8)14/h3-6H,2H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,11,10,13,4,12,8,5,9,6,15,14,3,7,16,17/E:(16,17)/rA:17nCCNCCCOCCCCCCClCOO/rB:s1;s2;s3;d4;s5;d6;s6;s3s8;d9;s10;d11;d8s12;s12;s5;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10ClNO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.49263 |
Area: | 415.271 |
Solvation: | -2.88914 |
Coulombic: | -41.3192 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 251.665 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.67 |
LogP (Chemaxon): | 2.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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