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Chemical ID: 6742548
Chemical ID:
6742548
Name [?]:
6-bromo-2-(4-isopropylphenyl)-quinoline-4-carboxylate
SMILES [?]:
CC(C)c1ccc(cc1)c2cc(c3cc(ccc3n2)Br)C(=O)[O-]
InChi [?]:
InChI=1/C19H16BrNO2/c1-11(2)12-3-5-13(6-4-12)18-10-16(19(22)23)15-9-14(20)7-8-17(15)21-18/h3-11H,1-2H3,(H,22,23)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,5,9,6,8,16,17,14,11,2,4,7,15,13,12,18,10,21,20,19,22,23/E:(1,2)(3,4)(5,6)(22,23)/rA:23nCCCCCCCCCCCCCCCCCCNBrCOO-/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s13;d14;s15;d16;d13s17;d10s18;s15;s12;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15BrNO2- |
All Atoms: | 38 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -27.4845 |
Area: | 521.441 |
Solvation: | -40.5205 |
Coulombic: | -11.0524 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 369.232 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.49 |
LogP (Chemaxon): | 5.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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