Chemical ID: 5039602

COc1cc(ccc1OC(=O)c2ccccc2Cl)C(=S)N3CCCCC3
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

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Descriptor Annotations

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