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Chemical ID: 6851485

CCC(C)c1ccc(cc1)c2ccc(o2)c3cc(c4cc(ccc4n3)Br)C(=O)[O-]

Chemical ID:

6851485

Name [?]:

6-bromo-2-[5-(4-sec-butylphenyl)-2-furyl]-quinoline-4-carboxylate

SMILES [?]:

CCC(C)c1ccc(cc1)c2ccc(o2)c3cc(c4cc(ccc4n3)Br)C(=O)[O-]

InChi [?]:

InChI=1/C24H20BrNO3/c1-3-14(2)15-4-6-16(7-5-15)22-10-11-23(29-22)21-13-19(24(27)28)18-12-17(25)8-9-20(18)26-21/h4-14H,3H2,1-2H3,(H,27,28)/p-1

InChi Info:

AuxInfo=1/1/N:1,4,2,6,10,7,9,22,23,12,13,20,17,3,5,8,21,19,18,24,16,11,14,27,26,25,28,29,15/E:(4,5)(6,7)(27,28)/rA:29cCCCCCCCCCCCCCCOCCCCCCCCCNBrCOO-/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;s14;s16;d17;s18;s19;d20;s21;d22;d19s23;d16s24;s21;s18;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉BrNO_3-
All Atoms:	48
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	-25.9825
Area:	635.178
Solvation:	-41.862
Coulombic:	-19.1066

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	449.317
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	6.71
LogP (Chemaxon):	6.51

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value