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Chemical ID: 4936806
Chemical ID:
4936806
Name [?]:
None
SMILES [?]:
Cc1cc(c(cc1Cl)S)S(=O)(=O)Nc2nnc3n2ccc4c3cccc4
InChi [?]:
InChI=1/C17H13ClN4O2S2/c1-10-8-15(14(25)9-13(10)18)26(23,24)21-17-20-19-16-12-5-3-2-4-11(12)6-7-22(16)17/h2-9,25H,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,25,24,26,23,20,19,3,6,2,21,22,7,5,4,17,14,8,16,15,13,18,11,12,9,10/E:(23,24)/CRV:26.6/rA:26nCCCCCCCClSSOONCNNCNCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s4;d10;d10;s10;s13;d14;s15;d16;s14s17;s18;d19;s20;s17s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13ClN4O2S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.279 |
Area: | 557.256 |
Solvation: | -2.65239 |
Coulombic: | -27.4424 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 404.896 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.84 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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