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Chemical ID: 4086362
Chemical ID:
4086362
Name [?]:
2-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILES [?]:
c1cc(ccc1C(=O)CSc2c(cc3c(n2)CCCC3)C#N)Cl
InChi [?]:
InChI=1/C18H15ClN2OS/c19-15-7-5-12(6-8-15)17(22)11-23-18-14(10-20)9-13-3-1-2-4-16(13)21-18/h5-9H,1-4,11H2
InChi Info:
AuxInfo=1/0/N:19,18,20,17,1,5,2,4,13,21,9,6,14,12,3,15,7,11,23,22,16,8,10/E:(5,6)(7,8)/rA:23nCCCCCCCOCSCCCCCNCCCCCNCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s18;s14s19;s12;t21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15ClN2OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.033 |
Area: | 556.43 |
Solvation: | -2.87772 |
Coulombic: | -18.2099 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 342.843 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.92 |
LogP (Chemaxon): | 4.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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