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Chemical ID: 4625079
Chemical ID:
4625079
Name [?]:
None
SMILES [?]:
CCCCSc1[nH]c(=O)c2c3c(sc2n1)CCCC3
InChi [?]:
InChI=1/C14H18N2OS2/c1-2-3-8-18-14-15-12(17)11-9-6-4-5-7-10(9)19-13(11)16-14/h2-8H2,1H3,(H,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,3,18,17,19,16,4,11,12,10,8,14,6,7,15,9,5,13/rA:19nCCCCSCNCOCCCSCNCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;d11;s12;d10s13;d6s14;s12;s16;s17;s11s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18N2OS2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9354 |
Area: | 481.77 |
Solvation: | -1.10881 |
Coulombic: | -29.2723 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 294.438 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.46 |
LogP (Chemaxon): | 4.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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