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Chemical ID: 7964258
Chemical ID:
7964258
Name [?]:
3-[2-(4-methoxyphenyl)-6-(2-oxo-3H-benzooxazol-5-yl)-4-pyridyl]-8-methyl-1H-quinolin-2-one
SMILES [?]:
Cc1cccc2c1[nH]c(=O)c(c2)c3cc(nc(c3)c4ccc5c(c4)[nH]c(=O)o5)c6ccc(cc6)OC
InChi [?]:
InChI=1/C29H21N3O4/c1-16-4-3-5-19-12-22(28(33)32-27(16)19)20-14-23(17-6-9-21(35-2)10-7-17)30-24(15-20)18-8-11-26-25(13-18)31-29(34)36-26/h3-15H,1-2H3,(H,31,34)(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,36,4,3,5,30,34,20,31,33,21,12,24,14,18,2,29,19,6,13,32,11,15,17,23,22,7,9,26,16,25,8,10,27,35,28/E:(6,7)(9,10)/rA:36nCCCCCCCNCOCCCCCNCCCCCCCCNCOOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s6d11;s11;s13;d14;s15;d16;d13s17;s17;s19;d20;s21;d22;d19s23;s23;s25;d26;s22s26;s15;s29;d30;s31;d32;d29s33;s32;s35;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6877,-1.1945;.0244,-2.0755,-1.2159;.0391,-2.7876,-.0514;.0357,-2.1149,1.1788;.023,-.7076,1.203;.0191,-.0295,2.4045;.0278,-.6998,3.5723;.0241,-.0864,4.6246;.0411,-2.1654,3.5809;.0509,-2.8445,2.3945;.0506,-2.9046,4.8646;-1.0267,-3.7162,5.2318;-.9804,-4.3948,6.4452;.0687,-4.2783,7.2491;1.1091,-3.5179,6.9347;1.1396,-2.8126,5.7359;2.2562,-3.4226,7.8702;3.3528,-2.621,7.5513;4.4205,-2.5301,8.4184;4.4083,-3.2361,9.613;3.3132,-4.0389,9.9364;2.2374,-4.1288,9.0706;3.5909,-4.6101,11.1785;4.8001,-4.1613,11.5693;5.3568,-4.4583,12.6086;5.2951,-3.3363,10.6334;-2.1175,-5.2586,6.8453;-3.2224,-5.3922,6.0057;-4.2781,-6.196,6.3804;-4.2416,-6.872,7.5928;-3.1425,-6.741,8.4312;-2.0812,-5.9432,8.0593;-5.2834,-7.6629,7.9595;-4.9546,-8.2133,9.2366;
Chemical Details
Atom Count
Formula: | C15H14BrNO2 |
All Atoms: | 57 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8418 |
Area: | 715.371 |
Solvation: | -5.04248 |
Coulombic: | -67.8058 |
Bond Count [?]
All: | 62 |
Single: | 47 |
Double: | 15 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 475.495 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 5.02 |
LogP (Chemaxon): | 6.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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