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Chemical ID: 5443922
Chemical ID:
5443922
Name [?]:
None
SMILES [?]:
Cc1ccc(c(c1)C)n2c(=O)c3ccccc3n4c2nnc4SCc5ccccc5
InChi [?]:
InChI=1/C24H20N4OS/c1-16-12-13-20(17(2)14-16)27-22(29)19-10-6-7-11-21(19)28-23(27)25-26-24(28)30-15-18-8-4-3-5-9-18/h3-14H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,28,27,29,14,15,26,30,13,16,3,4,7,24,2,6,25,12,5,17,10,19,22,20,21,9,18,11,23/E:(4,5)(8,9)/rA:30nCCCCCCCCNCOCCCCCCNCNNCSCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s9s18;d19;s20;s18d21;s22;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20N4OS |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4431 |
Area: | 622.034 |
Solvation: | -2.10775 |
Coulombic: | -33.7269 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 412.508 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.93 |
LogP (Chemaxon): | 5.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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