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Chemical ID: 5702909
Chemical ID:
5702909
Name [?]:
None
SMILES [?]:
CSc1[nH]c(=S)c2c3c(sc2n1)CCCC3
InChi [?]:
InChI=1/C11H12N2S3/c1-15-11-12-9(14)8-6-4-2-3-5-7(6)16-10(8)13-11/h2-5H2,1H3,(H,12,13,14)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,13,8,9,7,5,11,3,4,12,6,2,10/rA:16nCSCNCSCCCSCNCCCC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d7s10;d3s11;s9;s13;s14;s8s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H12N2S3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.76054 |
Area: | 417.923 |
Solvation: | -0.687537 |
Coulombic: | -19.7277 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 268.424 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.06 |
LogP (Chemaxon): | 3.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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