Chemical ID: 5637326

CCOC(=O)c1cc(nc2c1cc(cc2)Br)c3ccccc3O
Chemical ID:
5637326
Name [?]:
ethyl 6-bromo-2-(2-hydroxyphenyl)-quinoline-4-carboxylate
SMILES [?]:
CCOC(=O)c1cc(nc2c1cc(cc2)Br)c3ccccc3O
InChi [?]:
InChI=1/C18H14BrNO3/c1-2-23-18(22)14-10-16(12-5-3-4-6-17(12)21)20-15-8-7-11(19)9-13(14)15/h3-10,21H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,19,20,18,21,14,15,12,7,13,17,11,6,10,8,22,4,16,9,23,5,3/rA:23nCCOCOCCCNCCCCCCBrCCCCCCO/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s11;d12;s13;s10d14;s13;s8;s17;d18;s19;d20;d17s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H14BrNO3
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:10.0773
Area:519.747
Solvation:-2.91637
Coulombic:-42.3008
Bond Count [?]
All:25
Single:16
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:372.213
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.9
LogP (Chemaxon):4.62

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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