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Chemical ID: 3844170
Chemical ID:
3844170
Name [?]:
2-[4-(4-chloro-3,5-dimethyl-phenoxy)-6-methyl-pyrimidin-2-yl]sulfanyl-1-phenyl-ethanone
SMILES [?]:
Cc1cc(cc(c1Cl)C)Oc2cc(nc(n2)SCC(=O)c3ccccc3)C
InChi [?]:
InChI=1/C21H19ClN2O2S/c1-13-9-17(10-14(2)20(13)22)26-19-11-15(3)23-21(24-19)27-12-18(25)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,9,27,24,23,25,22,26,3,5,12,18,2,6,13,21,4,19,11,7,15,8,14,16,20,10,17/E:(1,2)(5,6)(7,8)(9,10)(13,14)/rA:27nCCCCCCCClCOCCCNCNSCCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;s11;d12;s13;d14;d11s15;s15;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19ClN2O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8565 |
Area: | 599.386 |
Solvation: | -3.12814 |
Coulombic: | -29.9676 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 398.907 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.22 |
LogP (Chemaxon): | 5.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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