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Chemical ID: 5811418
Chemical ID:
5811418
Name [?]:
None
SMILES [?]:
CCCn1c2ccccc2c3c1nc(nn3)SCC(=O)Nc4ccc(cc4)Br
InChi [?]:
InChI=1/C20H18BrN5OS/c1-2-11-26-16-6-4-3-5-15(16)18-19(26)23-20(25-24-18)28-12-17(27)22-14-9-7-13(21)8-10-14/h3-10H,2,11-12H2,1H3,(H,22,27)
InChi Info:
AuxInfo=1/1/N:1,2,8,7,9,6,24,26,23,27,3,18,25,22,10,5,19,11,12,14,28,21,13,16,15,4,20,17/E:(7,8)(9,10)/rA:28nCCCNCCCCCCCCNCNNSCCONCCCCCCBr/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;d12;s13;d14;d11s15;s14;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18BrN5OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0745 |
Area: | 634.011 |
Solvation: | -2.77574 |
Coulombic: | -40.0638 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 456.36 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.9 |
LogP (Chemaxon): | 5.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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