Chemical ID: 6742548

CC(C)c1ccc(cc1)c2cc(c3cc(ccc3n2)Br)C(=O)[O-]
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

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Descriptor Annotations

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