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Chemical ID: 6718404
Chemical ID:
6718404
Name [?]:
6-bromo-2-isopropyl-quinoline-4-carboxylate
SMILES [?]:
CC(C)c1cc(c2cc(ccc2n1)Br)C(=O)[O-]
InChi [?]:
InChI=1/C13H12BrNO2/c1-7(2)12-6-10(13(16)17)9-5-8(14)3-4-11(9)15-12/h3-7H,1-2H3,(H,16,17)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,10,11,8,5,2,9,7,6,12,4,15,14,13,16,17/E:(1,2)(16,17)/rA:17nCCCCCCCCCCCCNBrCOO-/rB:s1;s2;s2;s4;d5;s6;s7;d8;s9;d10;d7s11;d4s12;s9;s6;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11BrNO2- |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -30.1882 |
Area: | 413.045 |
Solvation: | -40.5143 |
Coulombic: | -8.9411 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 293.136 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.92 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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