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Chemical ID: 6527527
Chemical ID:
6527527
Name [?]:
3-(piperazin-1-ylmethyl)-5-(4-pyridyl)-1,3,4-oxadiazole-2-thione
SMILES [?]:
c1cnccc1c2nn(c(=S)o2)CN3CCNCC3
InChi [?]:
InChI=1/C12H15N5OS/c19-12-17(9-16-7-5-14-6-8-16)15-11(18-12)10-1-3-13-4-2-10/h1-4,14H,5-9H2
InChi Info:
AuxInfo=1/0/N:1,5,2,4,16,18,15,19,13,6,7,10,3,17,8,14,9,12,11/E:(1,2)(3,4)(5,6)(7,8)/rA:19nCCNCCCCNNCSOCNCCNCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;d10;s7s10;s9;s13;s14;s15;s16;s17;s14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15N5OS |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.77336 |
Area: | 457.707 |
Solvation: | -2.66931 |
Coulombic: | -34.3889 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 277.347 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 0.71 |
LogP (Chemaxon): | 1.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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