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Chemical ID: 4389334
Chemical ID:
4389334
Name [?]:
None
SMILES [?]:
CC(=CCSc1[nH]c(=O)c2c3c(sc2n1)CCCC3)C
InChi [?]:
InChI=1/C15H18N2OS2/c1-9(2)7-8-19-15-16-13(18)12-10-5-3-4-6-11(10)20-14(12)17-15/h7H,3-6,8H2,1-2H3,(H,16,17,18)
InChi Info:
AuxInfo=1/1/N:1,20,18,17,19,16,3,4,2,11,12,10,8,14,6,7,15,9,5,13/E:(1,2)/rA:20nCCCCSCNCOCCCSCNCCCCC/rB:s1;d2;s3;s4;s5;s6;s7;d8;s8;s10;d11;s12;d10s13;d6s14;s12;s16;s17;s11s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H18N2OS2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2279 |
Area: | 497.725 |
Solvation: | -1.21523 |
Coulombic: | -29.4786 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 306.448 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.11 |
LogP (Chemaxon): | 4.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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