ChemDB: Chemical Search
Download
Chemical ID: 5039602
Chemical ID:
5039602
Name [?]:
[2-methoxy-4-(1-piperidylcarbothioyl)phenyl] 2-chlorobenzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2ccccc2Cl)C(=S)N3CCCCC3
InChi [?]:
InChI=1/C20H20ClNO3S/c1-24-18-13-14(19(26)22-11-5-2-6-12-22)9-10-17(18)25-20(23)15-7-3-4-8-16(15)21/h3-4,7-10,13H,2,5-6,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,14,15,23,25,13,16,6,7,22,26,4,5,12,17,8,3,19,10,18,21,11,2,9,20/E:(5,6)(11,12)/rA:26nCOCCCCCCOCOCCCCCCClCSNCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s5;d19;s19;s21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20ClNO3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.612 |
Area: | 583.544 |
Solvation: | -2.97657 |
Coulombic: | -37.0783 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 389.896 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.14 |
LogP (Chemaxon): | 4.14 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|