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Chemical ID: 5147746
Chemical ID:
5147746
Name [?]:
6-chloro-2-(3-methoxyphenyl)-quinoline-4-carboxylic acid
SMILES [?]:
COc1cccc(c1)c2cc(c3cc(ccc3n2)Cl)C(=O)O
InChi [?]:
InChI=1/C17H12ClNO3/c1-22-12-4-2-3-10(7-12)16-9-14(17(20)21)13-8-11(18)5-6-15(13)19-16/h2-9H,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,5,6,4,15,16,8,13,10,7,14,3,12,11,17,9,20,19,18,21,22,2/E:(20,21)/rA:22nCOCCCCCCCCCCCCCCCNClCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;s12;d13;s14;d15;d12s16;d9s17;s14;s11;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12ClNO3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.09871 |
Area: | 498.846 |
Solvation: | -3.37243 |
Coulombic: | -41.3944 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 313.735 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.31 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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