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Chemical ID: 5767950
Chemical ID:
5767950
Name [?]:
6-bromo-2-(4-ethylphenyl)-quinoline-4-carboxylate
SMILES [?]:
CCc1ccc(cc1)c2cc(c3cc(ccc3n2)Br)C(=O)[O-]
InChi [?]:
InChI=1/C18H14BrNO2/c1-2-11-3-5-12(6-4-11)17-10-15(18(21)22)14-9-13(19)7-8-16(14)20-17/h3-10H,2H2,1H3,(H,21,22)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,4,8,5,7,15,16,13,10,3,6,14,12,11,17,9,20,19,18,21,22/E:(3,4)(5,6)(21,22)/rA:22nCCCCCCCCCCCCCCCCCNBrCOO-/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: | C18H13BrNO2- |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -27.8684 |
Area: | 502.882 |
Solvation: | -40.4405 |
Coulombic: | -10.7684 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 355.205 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.99 |
LogP (Chemaxon): | 5.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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