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Chemical ID: 6261511
Chemical ID:
6261511
Name [?]:
None
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Nc2nc3ccc4c(c3s2)nc(s4)C
InChi [?]:
InChI=1/C20H19N3O2S2/c1-3-4-11-25-14-7-5-13(6-8-14)19(24)23-20-22-15-9-10-16-17(18(15)27-20)21-12(2)26-16/h5-10H,3-4,11H2,1-2H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,27,2,3,8,10,7,11,18,19,4,25,9,6,17,20,21,22,12,15,24,16,14,13,5,26,23/E:(5,6)(7,8)/rA:27nCCCCOCCCCCCCONCNCCCCCCSNCSC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;d15;s16;s17;d18;s19;d20;d17s21;s15s22;s21;d24;s20s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19N3O2S2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9658 |
Area: | 630.049 |
Solvation: | -3.78539 |
Coulombic: | -40.549 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 397.516 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.93 |
LogP (Chemaxon): | 5.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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