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Chemical ID: 4220160
Chemical ID:
4220160
Name [?]:
6-bromo-2-(3-hydroxyphenyl)-quinoline-4-carboxylic acid
SMILES [?]:
c1cc(cc(c1)O)c2cc(c3cc(ccc3n2)Br)C(=O)O
InChi [?]:
InChI=1/C16H10BrNO3/c17-10-4-5-14-12(7-10)13(16(20)21)8-15(18-14)9-2-1-3-11(19)6-9/h1-8,19H,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,14,15,4,12,9,3,13,5,11,10,16,8,19,18,17,7,20,21/E:(20,21)/rA:21nCCCCCCOCCCCCCCCCNBrCOO/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s10;s11;d12;s13;d14;d11s15;d8s16;s13;s10;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10BrNO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.09942 |
Area: | 476.698 |
Solvation: | -2.81803 |
Coulombic: | -49.9902 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 344.16 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.16 |
LogP (Chemaxon): | 4.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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