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Chemical ID: 6892061
Chemical ID:
6892061
Name [?]:
None
SMILES [?]:
CCCSc1[nH]c(=O)c2c3c(sc2n1)CC(CC3)C
InChi [?]:
InChI=1/C14H18N2OS2/c1-3-6-18-14-15-12(17)11-9-5-4-8(2)7-10(9)19-13(11)16-14/h8H,3-7H2,1-2H3,(H,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,19,2,17,18,3,15,16,10,11,9,7,13,5,6,14,8,4,12/rA:19cCCCSCNCOCCCSCNCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d9s12;d5s13;s11;s15;s16;s10s17;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18N2OS2 |
All Atoms: | 37 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8894 |
Area: | 480.176 |
Solvation: | -1.11497 |
Coulombic: | -29.2704 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 294.438 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.4 |
LogP (Chemaxon): | 4.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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