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Chemical ID: 6318169
Chemical ID:
6318169
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)CC(=O)Nc2cccc(c2)c3[nH]c4cc5ccccc5cc4n3
InChi [?]:
InChI=1/C26H21N3O2/c1-31-22-11-9-17(10-12-22)13-25(30)27-21-8-4-7-20(14-21)26-28-23-15-18-5-2-3-6-19(18)16-24(23)29-26/h2-12,14-16H,13H2,1H3,(H,27,30)(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,25,26,15,24,27,16,14,5,7,4,8,9,18,22,29,6,23,28,17,13,3,21,30,10,19,12,20,31,11,2/E:(2,3)(5,6)(9,10)(11,12)(15,16)(18,19)(23,24)(28,29)/rA:31nCOCCCCCCCCONCCCCCCCNCCCCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s19;s20;s21;d22;s23;d24;s25;d26;s23s27;d28;d21s29;d19s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H21N3O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1277 |
Area: | 641.521 |
Solvation: | -4.91028 |
Coulombic: | -45.7715 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 407.464 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.23 |
LogP (Chemaxon): | 5.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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