ChemDB: Chemical Search
Download
Chemical ID: 4496003
Chemical ID:
4496003
Name [?]:
2-[2-(3,4-dimethoxyphenyl)-2-oxo-ethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILES [?]:
COc1ccc(cc1OC)C(=O)CSc2c(cc3c(n2)CCCC3)C#N
InChi [?]:
InChI=1/C20H20N2O3S/c1-24-18-8-7-14(10-19(18)25-2)17(23)12-26-20-15(11-21)9-13-5-3-4-6-16(13)22-20/h7-10H,3-6,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,23,22,24,21,5,4,17,7,25,13,18,6,16,19,11,3,8,15,26,20,12,2,9,14/rA:26nCOCCCCCCOCCOCSCCCCCNCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s22;s18s23;s16;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.54811 |
Area: | 594.615 |
Solvation: | -6.31727 |
Coulombic: | -30.3311 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 368.45 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.86 |
LogP (Chemaxon): | 3.3 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|