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Chemical ID: 6122486
Chemical ID:
6122486
Name [?]:
ethyl 5-[(2-chlorophenyl)methyleneaminoamino]thiadiazole-4-carboxylate
SMILES [?]:
CCOC(=O)c1c(snn1)NN=Cc2ccccc2Cl
InChi [?]:
InChI=1/C12H11ClN4O2S/c1-2-19-12(18)10-11(20-17-15-10)16-14-7-8-5-3-4-6-9(8)13/h3-7,16H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,16,17,15,18,13,14,19,6,7,4,20,12,10,11,9,5,3,8/rA:20nCCOCOCCSNNNNCCCCCCCCl/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6d9;s7;s11;w12;s13;s14;d15;s16;d17;d14s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11ClN4O2S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1527 |
Area: | 492.033 |
Solvation: | -2.14818 |
Coulombic: | -33.9672 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 310.76 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.53 |
LogP (Chemaxon): | 3.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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