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Chemical ID: 7128018
Chemical ID:
7128018
Name [?]:
6-bromo-2-(2-isopropoxyphenyl)-quinoline-4-carboxylate
SMILES [?]:
CC(C)Oc1ccccc1c2cc(c3cc(ccc3n2)Br)C(=O)[O-]
InChi [?]:
InChI=1/C19H16BrNO3/c1-11(2)24-18-6-4-3-5-13(18)17-10-15(19(22)23)14-9-12(20)7-8-16(14)21-17/h3-11H,1-2H3,(H,22,23)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,8,7,9,6,17,18,15,12,2,16,10,14,13,19,11,5,22,21,20,23,24,4/E:(1,2)(22,23)/rA:24nCCCOCCCCCCCCCCCCCCCNBrCOO-/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;d12;s13;s14;d15;s16;d17;d14s18;d11s19;s16;s13;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15BrNO3- |
All Atoms: | 39 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -29.8347 |
Area: | 519.104 |
Solvation: | -42.8123 |
Coulombic: | -15.7332 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 385.231 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.88 |
LogP (Chemaxon): | 5.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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