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Chemical ID: 5846152
Chemical ID:
5846152
Name [?]:
[3-[2-oxo-2-(2-thienyl)ethyl]-5-(2-thienyl)-1,3,4-thiadiazol-2-ylidene]ammonium
SMILES [?]:
c1cc(sc1)c2nn(c(=[NH2+])s2)CC(=O)c3cccs3
InChi [?]:
InChI=1/C12H9N3OS3/c13-12-15(7-8(16)9-3-1-5-17-9)14-11(19-12)10-4-2-6-18-10/h1-6,13H,7H2/p+1
InChi Info:
AuxInfo=1/1/N:17,1,16,2,18,5,12,13,15,3,6,9,10,7,8,14,19,4,11/rA:19nCCCSCCNNCN+SCCOCCCCS/rB:s1;d2;s3;d1s4;s3;d6;s7;s8;d9;s6s9;s8;s12;d13;s13;d15;s16;d17;s15s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10N3OS3+ |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -28.9448 |
Area: | 492.541 |
Solvation: | -41.2583 |
Coulombic: | -14.1177 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 308.425 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 1.1 |
LogP (Chemaxon): | 2.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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