Chemical ID: 5767947

CC(C)Oc1ccc(cc1)c2cc(c3cc(ccc3n2)Br)C(=O)[O-]
Chemical ID:
5767947
Name [?]:
6-bromo-2-(4-isopropoxyphenyl)-quinoline-4-carboxylate
SMILES [?]:
CC(C)Oc1ccc(cc1)c2cc(c3cc(ccc3n2)Br)C(=O)[O-]
InChi [?]:
InChI=1/C19H16BrNO3/c1-11(2)24-14-6-3-12(4-7-14)18-10-16(19(22)23)15-9-13(20)5-8-17(15)21-18/h3-11H,1-2H3,(H,22,23)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,7,9,17,6,10,18,15,12,2,8,16,5,14,13,19,11,22,21,20,23,24,4/E:(1,2)(3,4)(6,7)(22,23)/rA:24nCCCOCCCCCCCCCCCCCCCNBrCOO-/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;s14;d15;s16;d17;d14s18;d11s19;s16;s13;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H15BrNO3-
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:-27.6626
Area:537.658
Solvation:-41.104
Coulombic:-17.9289
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

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Descriptor Annotations

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