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Chemical ID: 7727341
Chemical ID:
7727341
Name [?]:
None
SMILES [?]:
Cn1c(=O)c2c(nc1SCC(=O)Nc3ccc(cc3)Br)CCS2
InChi [?]:
InChI=1/C15H14BrN3O2S2/c1-19-14(21)13-11(6-7-22-13)18-15(19)23-8-12(20)17-10-4-2-9(16)3-5-10/h2-5H,6-8H2,1H3,(H,17,20)
InChi Info:
AuxInfo=1/1/N:1,16,18,15,19,21,22,10,17,14,6,11,5,3,8,20,13,7,2,12,4,23,9/E:(2,3)(4,5)/rA:23nCNCOCCNCSCCONCCCCCCBrCCS/rB:s1;s2;d3;s3;d5;s6;s2d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s6;s21;s5s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14BrN3O2S2 |
All Atoms: | 37 |
Heavy Atoms: | 23 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 10.436 |
Area: | 551.522 |
Solvation: | -3.35204 |
Coulombic: | -42.9219 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 1.96 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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