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Chemical ID: 4623317
Chemical ID:
4623317
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CSc2[nH]c(=O)c3c4c(sc3n2)CCCCC4
InChi [?]:
InChI=1/C18H18N2OS2/c21-16-15-13-9-5-2-6-10-14(13)23-17(15)20-18(19-16)22-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,21,2,6,22,20,3,5,23,19,7,4,14,15,13,11,17,9,10,18,12,8,16/E:(3,4)(7,8)/rA:23nCCCCCCCSCNCOCCCSCNCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s13;d14;s15;d13s16;d9s17;s15;s19;s20;s21;s14s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2OS2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7288 |
Area: | 528.386 |
Solvation: | -1.48082 |
Coulombic: | -30.4555 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 342.48 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.19 |
LogP (Chemaxon): | 5.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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