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Chemical ID: 4631779
Chemical ID:
4631779
Name [?]:
None
SMILES [?]:
CSc1ccc(cc1)c2[nH]c(=O)c3c4c(sc3n2)CCCC4
InChi [?]:
InChI=1/C17H16N2OS2/c1-21-11-8-6-10(7-9-11)15-18-16(20)14-12-4-2-3-5-13(12)22-17(14)19-15/h6-9H,2-5H2,1H3,(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,21,20,22,19,5,7,4,8,6,3,14,15,13,9,11,17,10,18,12,2,16/E:(6,7)(8,9)/rA:22nCSCCCCCCCNCOCCCSCNCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;d14;s15;d13s16;d9s17;s15;s19;s20;s14s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N2OS2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0729 |
Area: | 510.59 |
Solvation: | -1.69189 |
Coulombic: | -29.3638 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 328.454 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.11 |
LogP (Chemaxon): | 4.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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