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Chemical ID: 6138563
Chemical ID:
6138563
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)cccc2C(=O)CSc3nnc4n3c5ccccc5s4
InChi [?]:
InChI=1/C20H13N3OS2/c24-17(15-9-5-7-13-6-1-2-8-14(13)15)12-25-19-21-22-20-23(19)16-10-3-4-11-18(16)26-20/h1-11H,12H2
InChi Info:
AuxInfo=1/0/N:1,2,22,23,8,6,7,3,9,21,24,13,5,4,10,20,11,25,15,18,16,17,19,12,14,26/rA:26nCCCCCCCCCCCOCSCNNCNCCCCCCS/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s22;d23;d20s24;s18s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H13N3OS2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7449 |
Area: | 564.415 |
Solvation: | -2.36552 |
Coulombic: | -24.2316 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 375.469 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.18 |
LogP (Chemaxon): | 4.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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