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Chemical ID: 5145336
Chemical ID:
5145336
Name [?]:
1-(5-chloro-2-methoxy-phenyl)-2-[(4-methyl-2-quinolyl)sulfanyl]ethanone
SMILES [?]:
Cc1cc(nc2c1cccc2)SCC(=O)c3cc(ccc3OC)Cl
InChi [?]:
InChI=1/C19H16ClNO2S/c1-12-9-19(21-16-6-4-3-5-14(12)16)24-11-17(22)15-10-13(20)7-8-18(15)23-2/h3-10H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,9,10,8,11,19,20,3,17,13,2,18,7,16,6,14,21,4,24,5,15,22,12/rA:24nCCCCNCCCCCCSCCOCCCCCCOCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s9;s6d10;s4;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;s22;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16ClNO2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.31674 |
Area: | 560.918 |
Solvation: | -4.70622 |
Coulombic: | -21.1623 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 357.855 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.99 |
LogP (Chemaxon): | 4.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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