Chemical ID: 3998348

COc1ccc(cc1)c2cc(c3cc(ccc3n2)Br)C(=O)O
Chemical ID:
3998348
Name [?]:
6-bromo-2-(4-methoxyphenyl)-quinoline-4-carboxylic acid
SMILES [?]:
COc1ccc(cc1)c2cc(c3cc(ccc3n2)Br)C(=O)O
InChi [?]:
InChI=1/C17H12BrNO3/c1-22-12-5-2-10(3-6-12)16-9-14(17(20)21)13-8-11(18)4-7-15(13)19-16/h2-9H,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,5,7,15,4,8,16,13,10,6,14,3,12,11,17,9,20,19,18,21,22,2/E:(2,3)(5,6)(20,21)/rA:22nCOCCCCCCCCCCCCCCCNBrCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s12;d13;s14;d15;d12s16;d9s17;s14;s11;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H12BrNO3
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:9.13991
Area:495.896
Solvation:-3.25749
Coulombic:-41.226
Bond Count [?]
All:24
Single:15
Double:9
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:358.186
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.48
LogP (Chemaxon):4.27

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