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Chemical ID: 5524703
Chemical ID:
5524703
Name [?]:
6-bromo-2-(3-methoxyphenyl)-8-methyl-quinoline-4-carboxylic acid
SMILES [?]:
Cc1cc(cc2c1nc(cc2C(=O)O)c3cccc(c3)OC)Br
InChi [?]:
InChI=1/C18H14BrNO3/c1-10-6-12(19)8-14-15(18(21)22)9-16(20-17(10)14)11-4-3-5-13(7-11)23-2/h3-9H,1-2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,22,17,16,18,3,20,5,10,2,15,4,19,6,11,9,7,12,23,8,13,14,21/E:(21,22)/rA:23nCCCCCCCNCCCCOOCCCCCCOCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s9;s6d10;s11;d12;s12;s9;s15;d16;s17;d18;d15s19;s19;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14BrNO3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.50241 |
Area: | 511.74 |
Solvation: | -3.29109 |
Coulombic: | -41.1208 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 372.213 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.71 |
LogP (Chemaxon): | 4.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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