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Chemical ID: 6264134
Chemical ID:
6264134
Name [?]:
None
SMILES [?]:
CCCCCOc1ccc(cc1)C(=O)Nc2nc3ccc4c(c3s2)nc(s4)C
InChi [?]:
InChI=1/C21H21N3O2S2/c1-3-4-5-12-26-15-8-6-14(7-9-15)20(25)24-21-23-16-10-11-17-18(19(16)28-21)22-13(2)27-17/h6-11H,3-5,12H2,1-2H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,28,2,3,4,9,11,8,12,19,20,5,26,10,7,18,21,22,23,13,16,25,17,15,14,6,27,24/E:(6,7)(8,9)/rA:28nCCCCCOCCCCCCCONCNCCCCCCSNCSC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;d16;s17;s18;d19;s20;d21;d18s22;s16s23;s22;d25;s21s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O2S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6483 |
Area: | 658.572 |
Solvation: | -3.81599 |
Coulombic: | -40.8546 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 411.542 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.5 |
LogP (Chemaxon): | 5.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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