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Chemical ID: 6749109
Chemical ID:
6749109
Name [?]:
2-[(3-cyano-5,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)-acetamide
SMILES [?]:
COc1ccc(cc1)NC(=O)CSc2c(cc3c([nH+]2)CCCC3)C#N
InChi [?]:
InChI=1/C19H19N3O2S/c1-24-16-8-6-15(7-9-16)21-18(23)12-25-19-14(11-20)10-13-4-2-3-5-17(13)22-19/h6-10H,2-5,12H2,1H3,(H,21,23)/p+1
InChi Info:
AuxInfo=1/1/N:1,22,21,23,20,5,7,4,8,16,24,12,17,15,6,3,18,10,14,25,9,19,11,2,13/E:(6,7)(8,9)/rA:25nCOCCCCCCNCOCSCCCCCN+CCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s18;s20;s21;s17s22;s15;t24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N3O2S+ |
All Atoms: | 45 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.1439 |
Area: | 576.203 |
Solvation: | -37.549 |
Coulombic: | -16.7408 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 354.447 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.63 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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