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Chemical ID: 4626400
Chemical ID:
4626400
Name [?]:
None
SMILES [?]:
CCCSc1[nH]c(=O)c2c3c(sc2n1)CCCC3
InChi [?]:
InChI=1/C13H16N2OS2/c1-2-7-17-13-14-11(16)10-8-5-3-4-6-9(8)18-12(10)15-13/h2-7H2,1H3,(H,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,17,16,18,15,3,10,11,9,7,13,5,6,14,8,4,12/rA:18nCCCSCNCOCCCSCNCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d9s12;d5s13;s11;s15;s16;s10s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16N2OS2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3141 |
Area: | 457.597 |
Solvation: | -1.12578 |
Coulombic: | -28.9614 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 280.411 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.89 |
LogP (Chemaxon): | 3.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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