Chemical ID: 4432043

COc1cc(cc(c1OC)OC)c2cc(c3cc(ccc3n2)Br)C(=O)O
Chemical ID:
4432043
Name [?]:
6-bromo-2-(3,4,5-trimethoxyphenyl)-quinoline-4-carboxylic acid
SMILES [?]:
COc1cc(cc(c1OC)OC)c2cc(c3cc(ccc3n2)Br)C(=O)O
InChi [?]:
InChI=1/C19H16BrNO5/c1-24-16-6-10(7-17(25-2)18(16)26-3)15-9-13(19(22)23)12-8-11(20)4-5-14(12)21-15/h4-9H,1-3H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,12,10,19,20,4,6,17,14,5,18,16,15,21,13,3,7,8,24,23,22,25,26,2,11,9/E:(1,2)(6,7)(16,17)(22,23)(24,25)/rA:26nCOCCCCCCOCOCCCCCCCCCCNBrCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;s13;d14;s15;s16;d17;s18;d19;d16s20;d13s21;s18;s15;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H16BrNO5
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:7.5715
Area:559.398
Solvation:-6.41346
Coulombic:-54.4364
Bond Count [?]
All:28
Single:19
Double:9
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:418.238
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.91
LogP (Chemaxon):3.77

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