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Chemical ID: 4851895
Chemical ID:
4851895
Name [?]:
None
SMILES [?]:
CCc1nc2c(c3c(s2)COC(C3)(C)C)c4n1c(nn4)SCC(=O)c5ccc(cc5)Br
InChi [?]:
InChI=1/C22H21BrN4O2S2/c1-4-17-24-20-18(14-9-22(2,3)29-10-16(14)31-20)19-25-26-21(27(17)19)30-11-15(28)12-5-7-13(23)8-6-12/h5-8H,4,9-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,14,15,2,26,30,27,29,13,10,22,25,28,7,23,8,3,6,16,5,18,12,31,4,20,19,17,24,11,21,9/E:(2,3)(5,6)(7,8)/rA:31nCCCNCCCCSCOCCCCCNCNNSCCOCCCCCCBr/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;s8;s10;s11;s7s12;s12;s12;s6;s3s16;s17;d18;d16s19;s18;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21BrN4O2S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8091 |
Area: | 664.692 |
Solvation: | -3.80817 |
Coulombic: | -34.1997 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 517.464 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.0 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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