Chemical ID: 4285051

CCc1ccc(s1)c2cc(c3cc(ccc3n2)Br)C(=O)O
Chemical ID:
4285051
Name [?]:
6-bromo-2-(5-ethyl-2-thienyl)-quinoline-4-carboxylic acid
SMILES [?]:
CCc1ccc(s1)c2cc(c3cc(ccc3n2)Br)C(=O)O
InChi [?]:
InChI=1/C16H12BrNO2S/c1-2-10-4-6-15(21-10)14-8-12(16(19)20)11-7-9(17)3-5-13(11)18-14/h3-8H,2H2,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,14,4,15,5,12,9,13,3,11,10,16,8,6,19,18,17,20,21,7/E:(19,20)/rA:21nCCCCCCSCCCCCCCCCNBrCOO/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;d9;s10;s11;d12;s13;d14;d11s15;d8s16;s13;s10;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H12BrNO2S
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:10.7623
Area:500.24
Solvation:-1.74367
Coulombic:-35.0281
Bond Count [?]
All:23
Single:15
Double:8
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:362.242
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:3.7
LogP (Chemaxon):4.41

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue