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Chemical ID: 6339953
Chemical ID:
6339953
Name [?]:
6-bromo-2-(3-isopropoxyphenyl)-quinoline-4-carboxylic acid
SMILES [?]:
CC(C)Oc1cccc(c1)c2cc(c3cc(ccc3n2)Br)C(=O)O
InChi [?]:
InChI=1/C19H16BrNO3/c1-11(2)24-14-5-3-4-12(8-14)18-10-16(19(22)23)15-9-13(20)6-7-17(15)21-18/h3-11H,1-2H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,3,7,8,6,17,18,10,15,12,2,9,16,5,14,13,19,11,22,21,20,23,24,4/E:(1,2)(22,23)/rA:24nCCCOCCCCCCCCCCCCCCCNBrCOO/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;s14;d15;s16;d17;d14s18;d11s19;s16;s13;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16BrNO3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5165 |
Area: | 540.303 |
Solvation: | -2.99112 |
Coulombic: | -41.8955 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 386.239 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.36 |
LogP (Chemaxon): | 5.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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