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Chemical ID: 4830302
Chemical ID:
4830302
Name [?]:
2-(p-tolyl)-5-[[2-(p-tolyl)benzooxazol-5-yl]methyl]benzooxazole
SMILES [?]:
Cc1ccc(cc1)c2nc3cc(ccc3o2)Cc4ccc5c(c4)nc(o5)c6ccc(cc6)C
InChi [?]:
InChI=1/C29H22N2O2/c1-18-3-9-22(10-4-18)28-30-24-16-20(7-13-26(24)32-28)15-21-8-14-27-25(17-21)31-29(33-27)23-11-5-19(2)6-12-23/h3-14,16-17H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,33,3,7,29,31,13,19,4,6,28,32,14,20,17,11,23,2,30,12,18,5,27,10,22,15,21,8,25,9,24,16,26/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)/rA:33nCCCCCCCCNCCCCCCOCCCCCCCNCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s12;s17;s18;d19;s20;d21;d18s22;s22;d24;s21s25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H22N2O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.5208 |
Area: | 684.861 |
Solvation: | -2.60075 |
Coulombic: | -33.5536 |
Bond Count [?]
All: | 38 |
Single: | 24 |
Double: | 14 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 430.497 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 7.14 |
LogP (Chemaxon): | 9.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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