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Chemical ID: 6705262
Chemical ID:
6705262
Name [?]:
2-[2-(4-fluorophenyl)-2-oxo-ethyl]sulfanyl-4-methyl-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILES [?]:
Cc1c2c([nH+]c(c1C#N)SCC(=O)c3ccc(cc3)F)CCCC2
InChi [?]:
InChI=1/C19H17FN2OS/c1-12-15-4-2-3-5-17(15)22-19(16(12)10-21)24-11-18(23)13-6-8-14(20)9-7-13/h6-9H,2-5,11H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,23,22,24,21,15,19,16,18,8,11,2,14,17,3,7,4,12,6,20,9,5,13,10/E:(6,7)(8,9)/rA:24nCCCCN+CCCNSCCOCCCCCCFCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;t8;s6;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;s4;s21;s22;s3s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18FN2OS+ |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.5943 |
Area: | 536.966 |
Solvation: | -37.0184 |
Coulombic: | -1.76373 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 341.423 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.9 |
LogP (Chemaxon): | 4.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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