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Chemical ID: 5146545
Chemical ID:
5146545
Name [?]:
8-chloro-2-(3,4-dimethoxyphenyl)-quinoline-4-carboxylic acid
SMILES [?]:
COc1ccc(cc1OC)c2cc(c3cccc(c3n2)Cl)C(=O)O
InChi [?]:
InChI=1/C18H14ClNO4/c1-23-15-7-6-10(8-16(15)24-2)14-9-12(18(21)22)11-4-3-5-13(19)17(11)20-14/h3-9H,1-2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,10,16,15,17,5,4,7,12,6,14,13,18,11,3,8,19,22,21,20,23,24,2,9/E:(21,22)/rA:24nCOCCCCCCOCCCCCCCCCCNClCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s13;s14;d15;s16;d17;d14s18;d11s19;s18;s13;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14ClNO4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.64699 |
Area: | 519.727 |
Solvation: | -5.34618 |
Coulombic: | -48.1321 |
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: | 3.95 |
LogP (Chemaxon): | 3.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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