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Chemical ID: 5175602
Chemical ID:
5175602
Name [?]:
None
SMILES [?]:
c1cc(sc1)C(=O)CSc2[nH]c(=O)c3c4c(sc3n2)CCCC4
InChi [?]:
InChI=1/C16H14N2O2S3/c19-10(12-6-3-7-21-12)8-22-16-17-14(20)13-9-4-1-2-5-11(9)23-15(13)18-16/h3,6-7H,1-2,4-5,8H2,(H,17,18,20)
InChi Info:
AuxInfo=1/1/N:22,21,1,23,20,2,5,8,15,6,16,3,14,12,18,10,11,19,7,13,4,9,17/rA:23nCCCSCCOCSCNCOCCCSCNCCCC/rB:s1;d2;s3;d1s4;s3;d6;s6;s8;s9;s10;s11;d12;s12;s14;d15;s16;d14s17;d10s18;s16;s20;s21;s15s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N2O2S3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1507 |
Area: | 544.658 |
Solvation: | -2.46579 |
Coulombic: | -36.5067 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 362.493 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.26 |
LogP (Chemaxon): | 3.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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