Chemical ID: 6460670

c1cc(ccc1c2cc(c3cc(ccc3n2)I)C(=O)O)Br
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

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Descriptor Annotations

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