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Chemical ID: 4866596
Chemical ID:
4866596
Name [?]:
None
SMILES [?]:
Cc1cccc(c1)COc2ccc(cc2)C=c3c(=O)n4c5ccccc5nc4s3
InChi [?]:
InChI=1/C24H18N2O2S/c1-16-5-4-6-18(13-16)15-28-19-11-9-17(10-12-19)14-22-23(27)26-21-8-3-2-7-20(21)25-24(26)29-22/h2-14H,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,23,4,3,5,25,22,12,14,11,15,7,16,8,2,13,6,10,26,21,17,18,28,27,20,19,9,29/E:(9,10)(11,12)/rA:29nCCCCCCCCOCCCCCCCCCONCCCCCCNCS/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;s20d27;s17s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H18N2O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0864 |
Area: | 617.796 |
Solvation: | -3.35846 |
Coulombic: | -33.8673 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 398.478 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.84 |
LogP (Chemaxon): | 6.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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