Chemical ID: 6752168

COc1ccc(c(c1)OC)c2cc(c3cc(ccc3n2)Br)C(=O)[O-]
Chemical ID:
6752168
Name [?]:
6-bromo-2-(2,4-dimethoxyphenyl)-quinoline-4-carboxylate
SMILES [?]:
COc1ccc(c(c1)OC)c2cc(c3cc(ccc3n2)Br)C(=O)[O-]
InChi [?]:
InChI=1/C18H14BrNO4/c1-23-11-4-5-12(17(8-11)24-2)16-9-14(18(21)22)13-7-10(19)3-6-15(13)20-16/h3-9H,1-2H3,(H,21,22)/p-1
InChi Info:
AuxInfo=1/1/N:1,10,17,4,5,18,15,8,12,16,3,6,14,13,19,11,7,22,21,20,23,24,2,9/E:(21,22)/rA:24nCOCCCCCCOCCCCCCCCCCNBrCOO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s13;s14;d15;s16;d17;d14s18;d11s19;s16;s13;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H13BrNO4-
All Atoms:37
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:-30.4991
Area:520.429
Solvation:-43.5099
Coulombic:-22.0897
Bond Count [?]
All:26
Single:17
Double:9
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:387.204
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.92
LogP (Chemaxon):4.02

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Descriptor Annotations

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