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Chemical ID: 6460670
Chemical ID:
6460670
Name [?]:
2-(4-bromophenyl)-6-iodo-quinoline-4-carboxylic acid
SMILES [?]:
c1cc(ccc1c2cc(c3cc(ccc3n2)I)C(=O)O)Br
InChi [?]:
InChI=1/C16H9BrINO2/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(18)5-6-14(12)19-15/h1-8H,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,13,14,11,8,6,3,12,10,9,15,7,18,21,17,16,19,20/E:(1,2)(3,4)(20,21)/rA:21nCCCCCCCCCCCCCCCNICOOBr/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;s10;d11;s12;d13;d10s14;d7s15;s12;s9;d18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H9BrINO2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8145 |
Area: | 505.87 |
Solvation: | -1.83226 |
Coulombic: | -34.783 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 454.057 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.63 |
LogP (Chemaxon): | 5.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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