Chemical ID: 5767950

CCc1ccc(cc1)c2cc(c3cc(ccc3n2)Br)C(=O)[O-]
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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