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Chemical ID: 7967094
Chemical ID:
7967094
Name [?]:
5-[1-(2-fluorophenyl)-5-methyl-pyrazol-4-yl]-1,3,4-oxadiazole-2-thiol
SMILES [?]:
Cc1c(cnn1c2ccccc2F)c3nnc(o3)S
InChi [?]:
InChI=1/C12H9FN4OS/c1-7-8(11-15-16-12(19)18-11)6-14-17(7)10-5-3-2-4-9(10)13/h2-6H,1H3,(H,16,19)
InChi Info:
AuxInfo=1/1/N:1,10,9,11,8,4,2,3,12,7,14,17,13,5,15,16,6,18,19/rA:19nCCCCNNCCCCCCFCNNCOS/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s12;s3;d14;s15;d16;s14s17;s17;/rC:-.359,1.4751,.0493;-.1453,-.0164,.019;-.1771,-.8149,-1.0905;.0726,-2.1378,-.6678;.2439,-2.1249,.6275;.1182,-.8067,1.0819;.236,-.3816,2.4128;1.025,.717,2.7249;1.1393,1.1336,4.0369;.4693,.4579,5.0404;-.3178,-.6369,4.7347;-.4418,-1.0559,3.4222;-1.2109,-2.1256,3.1232;-.428,-.3732,-2.479;-.6551,.8557,-2.8732;-.8295,.8709,-4.1477;-.7207,-.3483,-4.6183;-.4596,-1.1615,-3.5759;-.8805,-.8334,-6.3046;
Chemical Details
Atom Count
Formula: | C10H15NO |
All Atoms: | 28 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.73768 |
Area: | 440.389 |
Solvation: | -3.27205 |
Coulombic: | -24.1049 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 276.291 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.74 |
LogP (Chemaxon): | 2.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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