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Chemical ID: 5045309
Chemical ID:
5045309
Name [?]:
(2-methoxy-4-morpholinocarbothioyl-phenyl) 2-phenylacetate
SMILES [?]:
COc1cc(ccc1OC(=O)Cc2ccccc2)C(=S)N3CCOCC3
InChi [?]:
InChI=1/C20H21NO4S/c1-23-18-14-16(20(26)21-9-11-24-12-10-21)7-8-17(18)25-19(22)13-15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,14,18,6,7,22,26,23,25,12,4,13,5,8,3,10,19,21,11,2,24,9,20/E:(3,4)(5,6)(9,10)(11,12)/rA:26nCOCCCCCCOCOCCCCCCCCSNCCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s5;d19;s19;s21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21NO4S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.36787 |
Area: | 582.669 |
Solvation: | -5.19887 |
Coulombic: | -42.211 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 371.451 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.06 |
LogP (Chemaxon): | 2.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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