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Chemical ID: 6216268
Chemical ID:
6216268
Name [?]:
3-nitro-N-[4-(4-phenoxyphenyl)thiazol-2-yl]-benzamide
SMILES [?]:
c1ccc(cc1)Oc2ccc(cc2)c3csc(n3)NC(=O)c4cccc(c4)[N+](=O)[O-]
InChi [?]:
InChI=1/C22H15N3O4S/c26-21(16-5-4-6-17(13-16)25(27)28)24-22-23-20(14-30-22)15-9-11-19(12-10-15)29-18-7-2-1-3-8-18/h1-14H,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,24,23,25,3,5,10,12,9,13,27,15,11,22,26,4,8,14,20,17,18,19,28,21,29,30,7,16/E:(2,3)(7,8)(9,10)(11,12)(27,28)/CRV:25.5/rA:30nCCCCCCOCCCCCCCCSCNNCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s11;d14;s15;s16;s14d17;s17;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H15N3O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.79656 |
Area: | 645.474 |
Solvation: | -9.34029 |
Coulombic: | -47.4613 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 417.438 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.08 |
LogP (Chemaxon): | 5.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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