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Chemical ID: 5147788
Chemical ID:
5147788
Name [?]:
6-chloro-2-(2,5-dimethoxyphenyl)-quinoline-4-carboxylic acid
SMILES [?]:
COc1ccc(c(c1)c2cc(c3cc(ccc3n2)Cl)C(=O)O)OC
InChi [?]:
InChI=1/C18H14ClNO4/c1-23-11-4-6-17(24-2)14(8-11)16-9-13(18(21)22)12-7-10(19)3-5-15(12)20-16/h3-9H,1-2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,24,15,4,16,5,13,8,10,14,3,12,11,7,17,9,6,20,19,18,21,22,2,23/E:(21,22)/rA:24nCOCCCCCCCCCCCCCCCNClCOOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;s12;d13;s14;d15;d12s16;d9s17;s14;s11;d20;s20;s6;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14ClNO4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.13289 |
Area: | 526.053 |
Solvation: | -5.01842 |
Coulombic: | -46.5026 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 343.761 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.22 |
LogP (Chemaxon): | 3.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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