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Chemical ID: 6328142
Chemical ID:
6328142
Name [?]:
2-(4-bromophenyl)-6,8-dimethyl-quinoline-4-carboxylate
SMILES [?]:
Cc1cc(c2c(c1)c(cc(n2)c3ccc(cc3)Br)C(=O)[O-])C
InChi [?]:
InChI=1/C18H14BrNO2/c1-10-7-11(2)17-14(8-10)15(18(21)22)9-16(20-17)12-3-5-13(19)6-4-12/h3-9H,1-2H3,(H,21,22)/p-1
InChi Info:
AuxInfo=1/1/N:1,22,13,17,14,16,3,7,9,2,4,12,15,6,8,10,5,19,18,11,20,21/E:(3,4)(5,6)(21,22)/rA:22nCCCCCCCCCCNCCCCCCBrCOO-C/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;d9;d5s10;s10;s12;d13;s14;d15;d12s16;s15;s8;d19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13BrNO2- |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -28.5051 |
Area: | 494.626 |
Solvation: | -40.8708 |
Coulombic: | -10.0396 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 355.205 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.75 |
LogP (Chemaxon): | 5.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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