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Chemical ID: 4343179
Chemical ID:
4343179
Name [?]:
None
SMILES [?]:
C=CCSc1[nH]c(=O)c2c3c(sc2n1)CCC3
InChi [?]:
InChI=1/C12H12N2OS2/c1-2-6-16-12-13-10(15)9-7-4-3-5-8(7)17-11(9)14-12/h2H,1,3-6H2,(H,13,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,16,17,15,3,10,11,9,7,13,5,6,14,8,4,12/rA:17nCCCSCNCOCCCSCNCCC/rB:d1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d9s12;d5s13;s11;s15;s10s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N2OS2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.72789 |
Area: | 439.064 |
Solvation: | -1.2487 |
Coulombic: | -29.7019 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 264.369 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 0.95 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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