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Chemical ID: 7724869
Chemical ID:
7724869
Name [?]:
None
SMILES [?]:
c1cc(sc1)c2nnc3n2nc(cc3)SCC(=O)Nc4ccc(cc4)Br
InChi [?]:
InChI=1/C17H12BrN5OS2/c18-11-3-5-12(6-4-11)19-15(24)10-26-16-8-7-14-20-21-17(23(14)22-16)13-2-1-9-25-13/h1-9H,10H2,(H,19,24)
InChi Info:
AuxInfo=1/1/N:1,2,22,24,21,25,14,13,5,16,23,20,3,9,17,12,6,26,19,8,7,11,10,18,4,15/E:(3,4)(5,6)/rA:26nCCCSCCNNCNNCCCSCCONCCCCCCBr/rB:s1;d2;s3;d1s4;s3;d6;s7;d8;s6s9;s10;d11;s12;s9d13;s12;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12BrN5OS2 |
All Atoms: | 38 |
Heavy Atoms: | 26 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 11.7604 |
Area: | 592.021 |
Solvation: | -3.04009 |
Coulombic: | -32.7607 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 6 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.15 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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