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Chemical ID: 5546501
Chemical ID:
5546501
Name [?]:
2-(4-methyl-6-phenyl-pyrimidin-2-yl)sulfanyl-1-phenothiazin-10-yl-ethanone
SMILES [?]:
Cc1cc(nc(n1)SCC(=O)N2c3ccccc3Sc4c2cccc4)c5ccccc5
InChi [?]:
InChI=1/C25H19N3OS2/c1-17-15-19(18-9-3-2-4-10-18)27-25(26-17)30-16-24(29)28-20-11-5-7-13-22(20)31-23-14-8-6-12-21(23)28/h2-15H,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,29,28,30,15,23,16,24,27,31,14,22,17,25,3,9,2,26,4,13,21,18,20,10,6,7,5,12,11,8,19/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(20,21)(22,23)/rA:31nCCCCNCNSCCONCCCCCCSCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s12s20;d21;s22;d23;d20s24;s4;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H19N3OS2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1135 |
Area: | 634.716 |
Solvation: | -2.75442 |
Coulombic: | -31.2153 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 441.57 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.26 |
LogP (Chemaxon): | 6.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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