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Chemical ID: 5147786
Chemical ID:
5147786
Name [?]:
6-chloro-2-(3,4-dimethoxyphenyl)-quinoline-4-carboxylic acid
SMILES [?]:
COc1ccc(cc1OC)c2cc(c3cc(ccc3n2)Cl)C(=O)O
InChi [?]:
InChI=1/C18H14ClNO4/c1-23-16-6-3-10(7-17(16)24-2)15-9-13(18(21)22)12-8-11(19)4-5-14(12)20-15/h3-9H,1-2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,10,5,17,18,4,7,15,12,6,16,14,13,19,11,3,8,22,21,20,23,24,2,9/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;s16;s13;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14ClNO4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.00373 |
Area: | 536.288 |
Solvation: | -5.40346 |
Coulombic: | -47.5743 |
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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