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Chemical ID: 6852104
Chemical ID:
6852104
Name [?]:
4-(4-chloro-3-methyl-phenoxy)-N-(4-cyano-1-thioxo-5,6,7,8-tetrahydroisothiochromen-3-yl)-butanamide
SMILES [?]:
Cc1cc(ccc1Cl)OCCCC(=O)Nc2c(c3c(c(=S)s2)CCCC3)C#N
InChi [?]:
InChI=1/C21H21ClN2O2S2/c1-13-11-14(8-9-18(13)22)26-10-4-7-19(25)24-20-17(12-23)15-5-2-3-6-16(15)21(27)28-20/h8-9,11H,2-7,10H2,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,25,24,11,26,23,12,5,6,10,3,27,2,4,18,19,17,7,13,16,20,8,28,15,14,9,21,22/rA:28nCCCCCCCClOCCCCONCCCCCSSCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;s11;s12;d13;s13;s15;d16;s17;d18;s19;d20;s16s20;s19;s23;s24;s18s25;s17;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21ClN2O2S2 |
All Atoms: | 49 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5283 |
Area: | 657.804 |
Solvation: | -3.91677 |
Coulombic: | -31.8205 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 432.988 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.16 |
LogP (Chemaxon): | 5.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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