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Chemical ID: 7345573
Chemical ID:
7345573
Name [?]:
N-(2-chlorophenyl)-2-[4-[(4-chlorophenyl)methylthiocarbamoyl]-2-methoxy-phenoxy]-acetamide
SMILES [?]:
COc1cc(ccc1OCC(=O)Nc2ccccc2Cl)C(=S)NCc3ccc(cc3)Cl
InChi [?]:
InChI=1/C23H20Cl2N2O3S/c1-29-21-12-16(23(31)26-13-15-6-9-17(24)10-7-15)8-11-20(21)30-14-22(28)27-19-5-3-2-4-18(19)25/h2-12H,13-14H2,1H3,(H,26,31)(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,17,16,18,15,26,30,6,27,29,7,4,24,10,25,5,28,19,14,8,3,11,21,31,20,23,13,12,2,9,22/E:(6,7)(9,10)/rA:31nCOCCCCCCOCCONCCCCCCClCSNCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s5;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20Cl2N2O3S |
All Atoms: | 51 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7671 |
Area: | 729.518 |
Solvation: | -6.47089 |
Coulombic: | -50.243 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 475.388 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.19 |
LogP (Chemaxon): | 4.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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