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Chemical ID: 6245645
Chemical ID:
6245645
Name [?]:
N-[5-(5,6-dihydro-1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-yl]-2-methyl-benzamide
SMILES [?]:
Cc1ccccc1C(=O)Nc2nnc(o2)C3=COCCO3
InChi [?]:
InChI=1/C14H13N3O4/c1-9-4-2-3-5-10(9)12(18)15-14-17-16-13(21-14)11-8-19-6-7-20-11/h2-5,8H,6-7H2,1H3,(H,15,17,18)
InChi Info:
AuxInfo=1/1/N:1,4,5,3,6,19,20,17,2,7,16,8,14,11,10,13,12,9,18,21,15/rA:21nCCCCCCCCONCNNCOCCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s14;d16;s17;s18;s19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13N3O4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.77867 |
Area: | 470.455 |
Solvation: | -3.98272 |
Coulombic: | -53.0546 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 287.271 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.38 |
LogP (Chemaxon): | 0.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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