Chemical ID: 5801473

CCOc1cc(ccc1OC(=O)c2ccccc2Cl)C(=S)N3CCOCC3
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

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Descriptor Annotations

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