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Chemical ID: 6700729
Chemical ID:
6700729
Name [?]:
2-[(3-cyano-5,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]-N-phenyl-acetamide
SMILES [?]:
c1ccc(cc1)NC(=O)CSc2c(cc3c([nH+]2)CCCC3)C#N
InChi [?]:
InChI=1/C18H17N3OS/c19-11-14-10-13-6-4-5-9-16(13)21-18(14)23-12-17(22)20-15-7-2-1-3-8-15/h1-3,7-8,10H,4-6,9,12H2,(H,20,22)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,20,19,21,3,5,18,14,22,10,15,13,4,16,8,12,23,7,17,9,11/E:(2,3)(7,8)/rA:23nCCCCCCNCOCSCCCCCN+CCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s19;s15s20;s13;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N3OS+ |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.4068 |
Area: | 537.73 |
Solvation: | -35.8501 |
Coulombic: | -10.9602 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 324.421 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.72 |
LogP (Chemaxon): | 3.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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