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Chemical ID: 5801473
Chemical ID:
5801473
Name [?]:
(2-ethoxy-4-morpholinocarbothioyl-phenyl) 2-chlorobenzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2ccccc2Cl)C(=S)N3CCOCC3
InChi [?]:
InChI=1/C20H20ClNO4S/c1-2-25-18-13-14(19(27)22-9-11-24-12-10-22)7-8-17(18)26-20(23)15-5-3-4-6-16(15)21/h3-8,13H,2,9-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,16,14,17,7,8,23,27,24,26,5,6,13,18,9,4,20,11,19,22,12,25,3,10,21/E:(9,10)(11,12)/rA:27nCCOCCCCCCOCOCCCCCCClCSNCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;s6;d20;s20;s22;s23;s24;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20ClNO4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9048 |
Area: | 611.527 |
Solvation: | -4.38336 |
Coulombic: | -44.6698 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 405.896 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.3 |
LogP (Chemaxon): | 3.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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