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Chemical ID: 6756707
Chemical ID:
6756707
Name [?]:
2-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-4-(1H-pyridin-4-yl)-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILES [?]:
c1cc(ccc1C(=O)CSc2c(c(c3c([nH+]2)CCCC3)c4cc[nH+]cc4)C#N)Cl
InChi [?]:
InChI=1/C23H18ClN3OS/c24-17-7-5-15(6-8-17)21(28)14-29-23-19(13-25)22(16-9-11-26-12-10-16)18-3-1-2-4-20(18)27-23/h5-12H,1-4,14H2/p+2
InChi Info:
AuxInfo=1/1/N:19,18,20,17,1,5,2,4,22,26,23,25,27,9,6,21,3,14,12,15,7,13,11,29,28,24,16,8,10/E:(5,6)(7,8)(9,10)(11,12)/rA:29nCCCCCCCOCSCCCCCN+CCCCCCCN+CCCNCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s18;s14s19;s13;s21;d22;s23;d24;d21s25;s12;t27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20ClN3OS+2 |
All Atoms: | 49 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -78.6247 |
Area: | 641.442 |
Solvation: | -94.6608 |
Coulombic: | 37.5628 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 421.943 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.61 |
LogP (Chemaxon): | 4.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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